ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-chloro-7-methyl-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: 208431
• 分子式: C26H24ClN3O5
• 平均质量: 493.93886
• 单一同位素质量: 493.14044856
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C26H24ClN3O5/c1-3-35-24(33)14-6-8-16(9-7-14)30-22(31)19-18-5-4-10-29(18)26(20(19)23(30)32)17-12-15(27)11-13(2)21(17)28-25(26)34/h6-9,11-12,18-20H,3-5,10H2,1-2H3,(H,28,34)/t18-,19+,20-,26+/m0/s1
• InChIKey: VOZHKZWSPPMUIG-GTPNXJITSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-chloro-7-methyl-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-chloro-7-methyl-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: 164264341
• PubChem CID: 16402246

理论计算性质

• Acid pKa: 11.466243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0423527
• LogD (pH = 7.4): 3.3936572
• Log P: 3.5346591
• 摩尔折射率: 129.5772 cm^3
• 极化性: 49.364727 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers (7:1)
• 分类: Derivatives & analogs of Natural Compounds