(3aR,4aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

• ChemBase编号: 203288
• 分子式: C29H41NO10
• 平均质量: 563.63654
• 单一同位素质量: 563.27304652
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1cc(c(cc1)OC)OC)CCCO.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCCN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H39NO6.C2H2O4/c1-26-8-4-9-27(17-33-27)24(26)13-19-20(25(30)34-23(19)14-26)16-28(10-5-11-29)15-18-6-7-21(31-2)22(12-18)32-3;3-1(4)2(5)6/h6-7,12,19-20,23-24,29H,4-5,8-11,13-17H2,1-3H3;(H,3,4)(H,5,6)/t19-,20?,23-,24-,26-,27?;/m1./s1
• InChIKey: WYVFCACYCWNAQE-AVCMCIFMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid
• IUPAC传统名: (3aR,4aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

登记号

• PubChem SID: 164259198
• PubChem CID: 52993932

理论计算性质

• Acid pKa: 15.933355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6072183
• LogD (pH = 7.4): 1.0065746
• Log P: 2.5705166
• 摩尔折射率: 128.5304 cm^3
• 极化性: 51.055733 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds