(3S,3'aR,8'aS,8'bS)-2'-(2-chlorophenyl)-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: 202162
• 分子式: C22H18ClN3O3
• 平均质量: 407.84962
• 单一同位素质量: 407.10366913
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H18ClN3O3/c23-13-7-2-4-9-15(13)26-19(27)17-16-10-5-11-25(16)22(18(17)20(26)28)12-6-1-3-8-14(12)24-21(22)29/h1-4,6-9,16-18H,5,10-11H2,(H,24,29)/t16-,17+,18-,22+/m0/s1
• InChIKey: CVVQTWPYZHAYIC-RQXXJAGISA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2-chlorophenyl)-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'-(2-chlorophenyl)-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: 164258072
• PubChem CID: 7088513

理论计算性质

• Acid pKa: 11.445057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4741023
• LogD (pH = 7.4): 2.1799552
• Log P: 2.6609528
• 摩尔折射率: 107.7621 cm^3
• 极化性: 41.31886 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

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