(2S,4R)-4-amino-1-(3,5-difluoro-4-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 496352
• 分子式: C14H17F2N3O3
• 平均质量: 313.2998864
• 单一同位素质量: 313.12379786
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(F)c(c(c1)F)OC)N
• InChI: InChI=1S/C14H17F2N3O3/c1-18-13(20)11-5-8(17)6-19(11)14(21)7-3-9(15)12(22-2)10(16)4-7/h3-4,8,11H,5-6,17H2,1-2H3,(H,18,20)/t8-,11+/m1/s1
• InChIKey: LABNBJRWPCAWHO-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3,5-difluoro-4-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3,5-difluoro-4-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(3,5-difluoro-4-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.56254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2827783
• LogD (pH = 7.4): -2.080713
• Log P: -0.34313804
• 摩尔折射率: 74.891 cm^3
• 极化性: 28.283484 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: -0.78
• LOG S: -2.13
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3