(2S,4S)-4-[4-(4-fluoro-2-methylbenzenesulfonamidomethyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 583537
• 分子式: C16H21FN6O3S
• 平均质量: 396.4397432
• 单一同位素质量: 396.13798778
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCc1nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNS(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C16H21FN6O3S/c1-10-5-11(17)3-4-15(10)27(25,26)20-7-12-9-23(22-21-12)13-6-14(19-8-13)16(24)18-2/h3-5,9,13-14,19-20H,6-8H2,1-2H3,(H,18,24)/t13-,14-/m0/s1
• InChIKey: WOEGYMBVNRMMOQ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-(4-fluoro-2-methylbenzenesulfonamidomethyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[4-(4-fluoro-2-methylbenzenesulfonamidomethyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[4-({[(4-fluoro-2-methylphenyl)sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.00409
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0777686
• LogD (pH = 7.4): -1.6825048
• Log P: -0.31928244
• 摩尔折射率: 107.5608 cm^3
• 极化性: 37.61156 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.83
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5