1-cyclopentyl-3-(4-methoxyphenyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

• ChemBase编号: 519577
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N1CCN(Cc2n(ccn2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)Cc2nccn2C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H35N5O4/c1-29-12-11-28-23(29)19-30-13-15-31(16-14-30)24(33)17-27(20-7-9-22(36-2)10-8-20)18-25(34)32(26(27)35)21-5-3-4-6-21/h7-12,21H,3-6,13-19H2,1-2H3
• InChIKey: OEVODAAHAQYKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(4-methoxyphenyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(4-methoxyphenyl)-3-(2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(4-methoxyphenyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.56260514
• LogD (pH = 7.4): 1.1532377
• Log P: 1.1747413
• 摩尔折射率: 134.9482 cm^3
• 极化性: 52.328896 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.76
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6