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

• ChemBase编号: 757629
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)c2c(F)cccc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O2/c1-14-6-8-15(9-7-14)18-12-25(13-20(18)24-21(26)16-10-11-16)22(27)17-4-2-3-5-19(17)23/h2-9,16,18,20H,10-13H2,1H3,(H,24,26)/t18-,20+/m0/s1
• InChIKey: VWSVNFARTQOLJM-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.29035
• LogD (pH = 7.4): 3.29035
• Log P: 3.29035
• 摩尔折射率: 102.0582 cm^3
• 极化性: 38.66324 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: 1.98
• LOG S: -3.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4