2-cyclopropyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 633924
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C16H24N4O3S/c1-18-9-14(17-12-18)24(22,23)19-8-2-6-16(10-19)7-5-15(21)20(11-16)13-3-4-13/h9,12-13H,2-8,10-11H2,1H3
• InChIKey: WBOCDCPVGBHHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(1-methylimidazol-4-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23156795
• LogD (pH = 7.4): 0.23229831
• Log P: 0.23230763
• 摩尔折射率: 90.3936 cm^3
• 极化性: 35.390713 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2