(2S,4S)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 719823
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: N1(C(=O)c2c(c(c(cc2)F)OC)F)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H21F2N3O3/c1-8(2)20-15(22)12-6-9(19)7-21(12)16(23)10-4-5-11(17)14(24-3)13(10)18/h4-5,8-9,12H,6-7,19H2,1-3H3,(H,20,22)/t9-,12-/m0/s1
• InChIKey: NFSNDHMQHQKLKZ-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.68873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5093954
• LogD (pH = 7.4): -1.3073305
• Log P: 0.43024492
• 摩尔折射率: 84.0584 cm^3
• 极化性: 31.916868 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: -0.51
• LOG S: -2.56
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4