2'-(2,4-dichlorobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase编号: 199107
• 分子式: C28H21Cl2N3O3
• 平均质量: 518.39064
• 单一同位素质量: 517.09599691
• SMILES: C12(C(C3(N4C1CCC4)C(=O)Nc1c3cccc1)C(=O)c1c(cc(cc1)Cl)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)C1C2(C(=O)Nc3c2cccc3)N2C(C31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C28H21Cl2N3O3/c29-15-11-12-16(19(30)14-15)23(34)24-27(17-6-1-3-8-20(17)31-25(27)35)22-10-5-13-33(22)28(24)18-7-2-4-9-21(18)32-26(28)36/h1-4,6-9,11-12,14,22,24H,5,10,13H2,(H,31,35)(H,32,36)
• InChIKey: LKLZRYIWPSGWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(2,4-dichlorobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC传统名: 2'-(2,4-dichlorobenzoyl)-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

登记号

• PubChem SID: 164255017
• PubChem CID: 4356053

理论计算性质

• Acid pKa: 8.723539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.339691
• LogD (pH = 7.4): 4.5127454
• Log P: 4.523945
• 摩尔折射率: 139.7806 cm^3
• 极化性: 52.75993 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