7-methyl-2-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 704803
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H20N4O4S/c1-19-7-2-5-16(14(19)21)6-8-20(10-16)25(23,24)11-3-4-12-13(9-11)18-15(22)17-12/h3-4,9H,2,5-8,10H2,1H3,(H2,17,18,22)
• InChIKey: ODADIURRVVULEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.397936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15070103
• LogD (pH = 7.4): 0.15069714
• Log P: 0.15070128
• 摩尔折射率: 94.559 cm^3
• 极化性: 35.47128 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 1