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

• ChemBase编号: 314674
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O3S/c18-13-1-3-14(4-2-13)25(23,24)10-9-20-16(22)15-11-17(12-21-15)5-7-19-8-6-17/h1-4,15,19,21H,5-12H2,(H,20,22)
• InChIKey: JZLJJIXUNKARRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.5637503
• LogD (pH = 7.4): -5.1166096
• Log P: -0.14045794
• 摩尔折射率: 92.6955 cm^3
• 极化性: 37.24143 Å^3
• 极化表面积: 87.3 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: -0.23
• LOG S: -3.01
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5