9-(cyclopropanesulfonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 419359
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: S(=O)(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C1CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)S(=O)(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O2S/c1-20-14-17(16-5-3-2-4-6-16)13-19(15-20)9-11-21(12-10-19)24(22,23)18-7-8-18/h2-6,17-18H,7-15H2,1H3
• InChIKey: SPVARHQPOAIAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropanesulfonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(cyclopropanesulfonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-(cyclopropylsulfonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0924922
• LogD (pH = 7.4): 0.5698113
• Log P: 2.0172658
• 摩尔折射率: 97.4223 cm^3
• 极化性: 38.838512 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2