8-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 321040
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H22N4O4S/c1-19-13-4-3-12(9-14(13)20(2)16(19)23)26(24,25)21-7-5-17(6-8-21)10-15(22)18-11-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: OJYCNPXGSCMPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.48395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49491042
• LogD (pH = 7.4): -0.49491066
• Log P: -0.49491033
• 摩尔折射率: 95.8423 cm^3
• 极化性: 37.297237 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.39
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 1