4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 558004
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1ccc(C(=O)N2C[C@H](CC2)N)cc1
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O3S/c1-10-18-14(20-19-10)8-17-25(23,24)13-4-2-11(3-5-13)15(22)21-7-6-12(16)9-21/h2-5,12,17H,6-9,16H2,1H3,(H,18,19,20)/t12-/m0/s1
• InChIKey: JQFTVJVEVQMJJD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
• 别名: 4-{[(3S)-3-amino-1-pyrrolidinyl]carbonyl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.8336115
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7649117
• LogD (pH = 7.4): -2.5823617
• Log P: -1.4628948
• 摩尔折射率: 93.9263 cm^3
• 极化性: 35.814262 Å^3
• 极化表面积: 134.07 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: 6
• 质子供体: 3
• Log P: -1.69
• LOG S: -1.72
• 极化表面积: 134.07 Å^2
• 可自由旋转的化学键: 4