N-(4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 364900
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc1)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C19H27N3O4S/c1-3-21-14-19(13-17(21)23)9-11-22(12-10-19)18(24)15-5-7-16(8-6-15)20-27(25,26)4-2/h5-8,20H,3-4,9-14H2,1-2H3
• InChIKey: GLPMGGVQABVELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC传统名: N-(4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)ethanesulfonamide
• 别名: N-{4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.194333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.049920984
• LogD (pH = 7.4): -0.055966355
• Log P: -0.04984277
• 摩尔折射率: 103.7951 cm^3
• 极化性: 40.36465 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.62
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4