N-[2-(4-sulfamoylphenyl)ethyl]spiro[2.5]octane-1-carboxamide

• ChemBase编号: 781189
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1C2(C1)CCCCC2)N
• Canonical SMILES: O=C(C1CC21CCCCC2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H24N2O3S/c18-23(21,22)14-6-4-13(5-7-14)8-11-19-16(20)15-12-17(15)9-2-1-3-10-17/h4-7,15H,1-3,8-12H2,(H,19,20)(H2,18,21,22)
• InChIKey: GSAQKYCLHYSTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]spiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]spiro[2.5]octane-1-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}spiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.049388
• LogD (pH = 7.4): 2.0488186
• Log P: 2.0493953
• 摩尔折射率: 89.3118 cm^3
• 极化性: 35.619984 Å^3
• 极化表面积: 89.26 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 5