N-[(3S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 413754
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O/c1-15-6-8-16(9-7-15)19-13-25(12-18-4-2-3-5-20(18)23)14-21(19)24-22(26)17-10-11-17/h2-9,17,19,21H,10-14H2,1H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: PJROBDQCUKBLLW-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(2-fluorobenzyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.068919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.493601
• LogD (pH = 7.4): 3.254414
• Log P: 3.9337542
• 摩尔折射率: 101.7291 cm^3
• 极化性: 39.182877 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5