ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-ethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

• ChemBase编号: 208320
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(CC)cc2
• InChI: InChI=1S/C27H27N3O5/c1-3-15-7-12-19-18(14-15)27(26(34)28-19)22-21(20-6-5-13-29(20)27)23(31)30(24(22)32)17-10-8-16(9-11-17)25(33)35-4-2/h7-12,14,20-22H,3-6,13H2,1-2H3,(H,28,34)/t20-,21+,22-,27+/m0/s1
• InChIKey: UYTQJFCWQDZMCT-JLFWUPFSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-ethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
• IUPAC传统名: ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-ethyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

登记号

• PubChem SID: 164264230
• PubChem CID: 16402192

理论计算性质

• Acid pKa: 11.478349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1667817
• LogD (pH = 7.4): 2.8788474
• Log P: 3.375183
• 摩尔折射率: 129.3734 cm^3
• 极化性: 49.296207 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers (8:1)
• 分类: Derivatives & analogs of Natural Compounds