(2S,4S)-4-(4-cyanobenzamido)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 681739
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: N1([C@H](C(=O)NCc2c(F)cccc2)C[C@H](NC(=O)c2ccc(C#N)cc2)C1)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c1-26-13-17(25-20(27)15-8-6-14(11-23)7-9-15)10-19(26)21(28)24-12-16-4-2-3-5-18(16)22/h2-9,17,19H,10,12-13H2,1H3,(H,24,28)(H,25,27)/t17-,19-/m0/s1
• InChIKey: LOYUDUVVKFUKRQ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-cyanobenzamido)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-cyanobenzamido)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(4-cyanobenzoyl)amino]-N-(2-fluorobenzyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.913397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86478484
• LogD (pH = 7.4): 1.7998875
• Log P: 1.8443528
• 摩尔折射率: 103.7182 cm^3
• 极化性: 39.15648 Å^3
• 极化表面积: 85.23 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -3.08
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 5