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

• ChemBase编号: 679643
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O4S/c1-3-26(24,25)19-15-6-4-14(5-7-15)17(23)21-10-8-18(9-11-21)12-16(22)20(2)13-18/h4-7,19H,3,8-13H2,1-2H3
• InChIKey: BXVNUSPSZBZKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC传统名: N-(4-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)ethanesulfonamide
• 别名: N-{4-[(2-methyl-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): -0.40672886
• LogD (pH = 7.4): -0.41277432
• Log P: -0.40665072
• 摩尔折射率: 99.0465 cm^3
• 极化性: 38.532337 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.37
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3