(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 213196
• 分子式: C31H27ClN4O3
• 平均质量: 539.02408
• 单一同位素质量: 538.17716842
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C31H27ClN4O3/c1-17-13-20(32)15-22-27(17)34-30(39)31(22)26-25(24(35-31)14-19-16-33-23-10-6-5-9-21(19)23)28(37)36(29(26)38)12-11-18-7-3-2-4-8-18/h2-10,13,15-16,24-26,33,35H,11-12,14H2,1H3,(H,34,39)/t24?,25-,26+,31?/m1/s1
• InChIKey: OCBRZYPRQKZDTM-WNTIQRTOSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164269106
• PubChem CID: 16404912

理论计算性质

• Acid pKa: 12.569763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3379304
• LogD (pH = 7.4): 4.0718894
• Log P: 4.852601
• 摩尔折射率: 150.0117 cm^3
• 极化性: 58.568226 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 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