methyl 2-[(3S,3'aR,8'aS,8'bS)-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: 194566
• 分子式: C24H21N3O5
• 平均质量: 431.44064
• 单一同位素质量: 431.14812079
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H21N3O5/c1-32-22(30)13-7-2-5-10-16(13)27-20(28)18-17-11-6-12-26(17)24(19(18)21(27)29)14-8-3-4-9-15(14)25-23(24)31/h2-5,7-10,17-19H,6,11-12H2,1H3,(H,25,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: WYHKLPVCPMYCBN-UAKAABGRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,3'aR,8'aS,8'bS)-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: methyl 2-[(3S,3'aR,8'aS,8'bS)-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: 164250476
• PubChem CID: 16398339

理论计算性质

• Acid pKa: 11.443463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08783603
• LogD (pH = 7.4): 1.6062413
• Log P: 2.060385
• 摩尔折射率: 114.9826 cm^3
• 极化性: 43.86872 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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