3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 426108
• 分子式: C27H26ClN3O4
• 平均质量: 491.96604
• 单一同位素质量: 491.16118401
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCc3c(C2)c2cc(Cl)ccc2[nH]3)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H26ClN3O4/c1-35-19-7-2-16(3-8-19)27(14-25(33)31(26(27)34)18-5-6-18)13-24(32)30-11-10-23-21(15-30)20-12-17(28)4-9-22(20)29-23/h2-4,7-9,12,18,29H,5-6,10-11,13-15H2,1H3
• InChIKey: BMEPEKLNRPVDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.399107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6941066
• LogD (pH = 7.4): 2.6941066
• Log P: 2.6941066
• 摩尔折射率: 131.7064 cm^3
• 极化性: 51.90749 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.95
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4