(2S,4R)-N-methyl-1-(2-methylpropyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 426082
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O/c1-12(2)10-24-11-15(8-16(24)17(25)22-3)23-9-13-5-4-6-14(7-13)18(19,20)21/h4-7,12,15-16,23H,8-11H2,1-3H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: HKUVJVMONJKPSH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(2-methylpropyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(2-methylpropyl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-1-isobutyl-N-methyl-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.940449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8070713
• LogD (pH = 7.4): 0.9921737
• Log P: 2.7272658
• 摩尔折射率: 92.1584 cm^3
• 极化性: 35.111996 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -2.85
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5