1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 356938
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(C2)C(=O)c2nccn2C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H31FN4O4/c1-30-13-11-29-25(30)24(35)18-6-5-12-31(17-18)22(33)15-27(19-7-4-8-20(28)14-19)16-23(34)32(26(27)36)21-9-2-3-10-21/h4,7-8,11,13-14,18,21H,2-3,5-6,9-10,12,15-17H2,1H3
• InChIKey: IDOPYLKFEHGTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.693672
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.174966
• LogD (pH = 7.4): 2.190949
• Log P: 2.1911573
• 摩尔折射率: 130.2339 cm^3
• 极化性: 49.904213 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.9
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 6