N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 593149
• 分子式: C27H33FN2O2
• 平均质量: 436.5615232
• 单一同位素质量: 436.25260653
• SMILES: C1(C(C1)(C)C)(CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1(CC1(C)C)c1ccccc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H33FN2O2/c1-25(2)18-27(25,21-7-5-4-6-8-21)19-30(3)24(32)14-16-26(15-13-23(31)29-26)17-20-9-11-22(28)12-10-20/h4-12H,13-19H2,1-3H3,(H,29,31)
• InChIKey: VYZZCIMXMREIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.832832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.083277
• LogD (pH = 7.4): 4.0832777
• Log P: 4.0832777
• 摩尔折射率: 124.0151 cm^3
• 极化性: 48.151905 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8