(2S,4S)-4-amino-1-{3-[(3-fluorophenyl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 530226
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCC(=O)Nc1cccc(c1)F)N
• InChI: InChI=1S/C16H21FN4O3/c1-19-16(24)13-8-11(18)9-21(13)15(23)6-5-14(22)20-12-4-2-3-10(17)7-12/h2-4,7,11,13H,5-6,8-9,18H2,1H3,(H,19,24)(H,20,22)/t11-,13-/m0/s1
• InChIKey: HTTNFKPSENOVGT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[(3-fluorophenyl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[(3-fluorophenyl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{4-[(3-fluorophenyl)amino]-4-oxobutanoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.615791
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8628907
• LogD (pH = 7.4): -2.6611006
• Log P: -0.9231785
• 摩尔折射率: 86.7115 cm^3
• 极化性: 32.911835 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.38
• LOG S: -2.64
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5