methyl (1S,5R,13R,14S,17R)-10,14-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate

• ChemBase编号: 172833
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)O)O2)CCN1C(=O)OC)O
• Canonical SMILES: COC(=O)N1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O
• InChI: InChI=1S/C18H19NO5/c1-23-17(22)19-7-6-18-10-3-5-13(21)16(18)24-15-12(20)4-2-9(14(15)18)8-11(10)19/h2-5,10-11,13,16,20-21H,6-8H2,1H3/t10-,11+,13-,16-,18-/m0/s1
• InChIKey: VZGNAZRFVZVYHM-DRDPLEBGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R,13R,14S,17R)-10,14-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-4-carboxylate
• IUPAC传统名: methyl (1S,5R,13R,14S,17R)-10,14-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-4-carboxylate
• 别名: N-Methoxycarbonyl Normorphine

登记号

• CAS号: 1261084-18-7
• PubChem SID: 164228743
• PubChem CID: 46782151

理论计算性质

• Acid pKa: 9.808475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0432215
• LogD (pH = 7.4): 1.0415618
• Log P: 1.0432427
• 摩尔折射率: 86.0172 cm^3
• 极化性: 33.123314 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid

详细说明

Toronto Research Chemicals - M261620

Normorphine derivative.