N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 381586
• 分子式: C27H33FN2O3
• 平均质量: 452.5609232
• 单一同位素质量: 452.24752115
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC2(CC2(C)C)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H33FN2O3/c1-25(2)17-27(25,20-7-5-4-6-8-20)18-29-23(31)11-13-26(14-12-24(32)30-26)16-19-9-10-21(33-3)15-22(19)28/h4-10,15H,11-14,16-18H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: PECPQJATQLIDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7019303
• LogD (pH = 7.4): 3.7019303
• Log P: 3.7019305
• 摩尔折射率: 125.5816 cm^3
• 极化性: 48.834175 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.68
• LOG S: -4.62
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8