methyl 2-{2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 211791
• 分子式: C30H37N3O6
• 平均质量: 535.63128
• 单一同位素质量: 535.26823592
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O
• InChI: InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35)/t22-,24?,28-,30-/m0/s1
• InChIKey: GTSHSTJFTSYFBU-ZGEPFFIQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-{2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-octahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164267701
• PubChem CID: 16404074

理论计算性质

• Acid pKa: 9.923341
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2958261
• LogD (pH = 7.4): 2.746503
• Log P: 2.9369447
• 摩尔折射率: 146.6733 cm^3
• 极化性: 58.527653 Å^3
• 极化表面积: 124.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds