(3S,3'aR,8'aS,8'bS)-2'-benzyl-5-methyl-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]-1',2,3'-trione

• ChemBase编号: 203593
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O3/c1-14-9-10-17-16(12-14)24(23(30)25-17)20-19(18-8-5-11-27(18)24)21(28)26(22(20)29)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18-20H,5,8,11,13H2,1H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
• InChIKey: PUNALERCVYYUGC-CMCWBKRRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259503
• PubChem CID: 7091517

理论计算性质

• Acid pKa: 12.720741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16917223
• LogD (pH = 7.4): 1.9333133
• Log P: 2.6368442
• 摩尔折射率: 112.8335 cm^3
• 极化性: 43.027336 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds