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

• ChemBase编号: 752710
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H22F2N2O2/c1-13-2-4-14(5-3-13)17-11-26(12-20(17)25-21(27)15-6-7-15)22(28)16-8-9-18(23)19(24)10-16/h2-5,8-10,15,17,20H,6-7,11-12H2,1H3,(H,25,27)/t17-,20+/m0/s1
• InChIKey: YPHAMXPGZAQSMX-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4330518
• LogD (pH = 7.4): 3.4330518
• Log P: 3.4330518
• 摩尔折射率: 102.2746 cm^3
• 极化性: 38.366257 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4