N-[2-(4-sulfamoylphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 843959
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1NCC2(C1)CCNCC2)N
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H26N4O3S/c18-25(23,24)14-3-1-13(2-4-14)5-8-20-16(22)15-11-17(12-21-15)6-9-19-10-7-17/h1-4,15,19,21H,5-12H2,(H,20,22)(H2,18,23,24)
• InChIKey: WIUCLBSNECMSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.145444
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -6.897832
• LogD (pH = 7.4): -5.5721583
• Log P: -1.156061
• 摩尔折射率: 96.4086 cm^3
• 极化性: 38.678135 Å^3
• 极化表面积: 113.32 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: 4
• Log P: -1.09
• LOG S: -2.25
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5