3-({[1-(hydroxymethyl)cyclobutyl]methyl}sulfamoyl)-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 558669
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C17H25N3O4S/c21-12-17(6-2-7-17)11-19-25(23,24)15-4-1-3-13(9-15)16(22)20-14-5-8-18-10-14/h1,3-4,9,14,18-19,21H,2,5-8,10-12H2,(H,20,22)
• InChIKey: RCJUAWUOKGPPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(hydroxymethyl)cyclobutyl]methyl}sulfamoyl)-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-({[1-(hydroxymethyl)cyclobutyl]methyl}sulfamoyl)-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)sulfonyl]-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.769373
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.4468915
• LogD (pH = 7.4): -2.959156
• Log P: -0.9797556
• 摩尔折射率: 95.0945 cm^3
• 极化性: 37.58709 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.12
• LOG S: -3.29
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6