(2S,4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 519211
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1(C(=O)c2c(F)cccc2OC)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N)F
• InChI: InChI=1S/C16H22FN3O3/c1-9(2)19-15(21)12-7-10(18)8-20(12)16(22)14-11(17)5-4-6-13(14)23-3/h4-6,9-10,12H,7-8,18H2,1-3H3,(H,19,21)/t10-,12+/m1/s1
• InChIKey: BWUZJCWCTHERIO-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(2-fluoro-6-methoxybenzoyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.378164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6520977
• LogD (pH = 7.4): -1.4500339
• Log P: 0.287543
• 摩尔折射率: 83.842 cm^3
• 极化性: 32.152683 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.09
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4