(1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-chlorobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase编号: 211218
• 分子式: C28H21Cl2N3O3
• 平均质量: 518.39064
• 单一同位素质量: 517.09599691
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(Cl)cccc1)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H21Cl2N3O3/c29-15-11-12-21-18(14-15)28(26(36)32-21)27(17-7-2-4-9-20(17)31-25(27)35)23(22-10-5-13-33(22)28)24(34)16-6-1-3-8-19(16)30/h1-4,6-9,11-12,14,22-23H,5,10,13H2,(H,31,35)(H,32,36)/t22-,23-,27+,28+/m0/s1
• InChIKey: UZKOBBKGPUIZBN-WLGONLEPSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-chlorobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC传统名: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-chlorobenzoyl)-5',6',7',7'a-tetrahydro-1H,1'H,1''H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

登记号

• PubChem SID: 164267128
• PubChem CID: 16403732

理论计算性质

• Acid pKa: 10.447794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8812149
• LogD (pH = 7.4): 4.8352213
• Log P: 4.883465
• 摩尔折射率: 139.7806 cm^3
• 极化性: 52.74865 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds