(2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 429299
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(F)ccc1OC)N
• InChI: InChI=1S/C14H18FN3O3/c1-17-13(19)11-6-9(16)7-18(11)14(20)10-5-8(15)3-4-12(10)21-2/h3-5,9,11H,6-7,16H2,1-2H3,(H,17,19)/t9-,11-/m0/s1
• InChIKey: SNQWUXXQWAEERA-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.414182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4254808
• LogD (pH = 7.4): -2.2234173
• Log P: -0.48584
• 摩尔折射率: 74.6746 cm^3
• 极化性: 28.498 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.14
• LOG S: -1.69
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3