7-(2,2-dimethylpropyl)-2-[2-(phenylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 829638
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)CSc1ccccc1
• InChI: InChI=1S/C21H30N2O2S/c1-20(2,3)15-23-12-7-10-21(19(23)25)11-13-22(16-21)18(24)14-26-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
• InChIKey: WJLTUPDCJNJHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[2-(phenylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[2-(phenylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(phenylthio)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.8375
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9827323
• LogD (pH = 7.4): 2.982735
• Log P: 2.982735
• 摩尔折射率: 107.4199 cm^3
• 极化性: 41.955738 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5