(2S)-1-(piperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 430025
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)[C@H]2N(C3CCNCC3)CCC2)cc1)N
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H26N4O3S/c18-25(23,24)15-5-3-13(4-6-15)12-20-17(22)16-2-1-11-21(16)14-7-9-19-10-8-14/h3-6,14,16,19H,1-2,7-12H2,(H,20,22)(H2,18,23,24)/t16-/m0/s1
• InChIKey: DPHHGGJVEMPKCV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(piperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(piperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.931785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0615783
• LogD (pH = 7.4): -3.1451116
• Log P: -0.90879625
• 摩尔折射率: 97.0048 cm^3
• 极化性: 38.676155 Å^3
• 极化表面积: 104.53 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: -0.78
• LOG S: -2.52
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5