(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-15,30-diium

• ChemBase编号: 130447
• 分子式: C38H44N2O6++
• 平均质量: 624.76576
• 单一同位素质量: 624.31993714
• SMILES: Oc1ccc2cc1Oc1cc3[C@H](Cc4ccc(Oc5c6[C@@H](C2)[N+](C)(C)CCc6cc(OC)c5O)cc4)[N+](C)(C)CCc3cc1OC
• Canonical SMILES: COc1cc2CC[N+]([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)(C)C
• InChI: InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m0/s1
• InChIKey: PXXYOLIWFSWZNP-XZWHSSHBSA-P

名称和登记号

名称

• IUPAC标准名: (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-15,30-diium
• IUPAC传统名: tubocurarine chloride
• 别名: (1''S'',16''R'')-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,6.1^8,12.1^18,22.0^27,31.0^16,34]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium; Tubocurarine chloride

登记号

• CAS号: 57-95-4
• PubChem SID: 162224726
• PubChem CID: 6000; 3246130
• CHEBI ID: 9774
• ATC码: M03AA02
• CHEMBL: 1687
• Chemspider ID: 5778
• DrugBank ID: DB01199
• 美国药典/FDA物质标识码: 900961Z8VR
• 维基百科标题: Tubocurarine_chloride
• Medline Plus: a682860

理论计算性质

• Acid pKa: 6.4543443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76457894
• LogD (pH = 7.4): 0.1753835
• Log P: -2.1381986
• 摩尔折射率: 202.9772 cm^3
• 极化性: 69.318504 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: I.V.
• 生物利用度: 100% (IV)
• 半衰期: 1-2 hours
• 蛋白结合率: 50%
• 法定药品分级: World wide Rx-only medication
• 妊娠期药物分类: D