(2S,4S)-4-amino-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 357289
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CN(Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H27FN4O2/c1-12(2)21-18(25)16-8-14(20)10-23(16)17(24)11-22(3)9-13-6-4-5-7-15(13)19/h4-7,12,14,16H,8-11,20H2,1-3H3,(H,21,25)/t14-,16-/m0/s1
• InChIKey: RBHBXGFBSBOKKU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[(2-fluorobenzyl)(methyl)amino]acetyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.724414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3525798
• LogD (pH = 7.4): -1.5478864
• Log P: 0.20701143
• 摩尔折射率: 94.7499 cm^3
• 极化性: 36.84059 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.68
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6