(3S,4R)-N-(2,4-difluorophenyl)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 314855
• 分子式: C15H21F2N3O3S
• 平均质量: 361.4073464
• 单一同位素质量: 361.12716899
• SMILES: N1(C(=O)Nc2c(cc(cc2)F)F)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H21F2N3O3S/c1-9(2)11-7-20(8-14(11)19-24(3,22)23)15(21)18-13-5-4-10(16)6-12(13)17/h4-6,9,11,14,19H,7-8H2,1-3H3,(H,18,21)/t11-,14+/m0/s1
• InChIKey: HORKXPUVZOHWHS-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2,4-difluorophenyl)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4S)-N-(2,4-difluorophenyl)-3-isopropyl-4-methanesulfonamidopyrrolidine-1-carboxamide
• 别名: (3R*,4S*)-N-(2,4-difluorophenyl)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.360705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2861761
• LogD (pH = 7.4): 1.2857584
• Log P: 1.2861814
• 摩尔折射率: 86.9511 cm^3
• 极化性: 33.352665 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.0
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3