N-[(3S,4R)-1-(3-cyano-5-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 442690
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H22FN3O2/c1-14-2-4-16(5-3-14)20-12-27(13-21(20)26-22(28)17-6-7-17)23(29)18-8-15(11-25)9-19(24)10-18/h2-5,8-10,17,20-21H,6-7,12-13H2,1H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: GCORBODRBKYSAZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-cyano-5-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(3-cyano-5-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(3-cyano-5-fluorobenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.809488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.146446
• LogD (pH = 7.4): 3.146446
• Log P: 3.1464462
• 摩尔折射率: 107.7798 cm^3
• 极化性: 40.50487 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.01
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4