4-[(pyridin-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide

• ChemBase编号: 788499
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccccn1)N[C@@H]1CNCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-15-8-10-18-11-15)13-4-6-16(7-5-13)25(23,24)20-12-14-3-1-2-9-19-14/h1-7,9,15,18,20H,8,10-12H2,(H,21,22)/t15-/m0/s1
• InChIKey: CQHYZEXNEDUOSZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(pyridin-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-[(pyridin-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• 别名: 4-{[(2-pyridinylmethyl)amino]sulfonyl}-N-[(3S)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.765625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1979477
• LogD (pH = 7.4): -2.6927648
• Log P: -0.71508706
• 摩尔折射率: 94.3122 cm^3
• 极化性: 37.156498 Å^3
• 极化表面积: 100.19 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: 5
• 质子供体: 3
• Log P: 0.16
• LOG S: -1.98
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5