(2S,4R)-4-amino-1-(3,4-difluorobenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 505803
• 分子式: C13H15F2N3O2
• 平均质量: 283.2739064
• 单一同位素质量: 283.11323318
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C13H15F2N3O2/c1-17-12(19)11-5-8(16)6-18(11)13(20)7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6,16H2,1H3,(H,17,19)/t8-,11+/m1/s1
• InChIKey: GASFTHDOTCONMY-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3,4-difluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3,4-difluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(3,4-difluorobenzoyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.742837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1251073
• LogD (pH = 7.4): -1.9230428
• Log P: -0.18546678
• 摩尔折射率: 68.4278 cm^3
• 极化性: 25.71976 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2