1,9-dimethyl-4-[2-(methylsulfanyl)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 743586
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20-11-10-19(9-8-17(20)23)14-22(13-12-21(19)2)18(24)15-6-4-5-7-16(15)25-3/h4-7H,8-14H2,1-3H3
• InChIKey: KCPUBFYFPMRSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-(methylsulfanyl)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[2-(methylsulfanyl)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[2-(methylthio)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85708576
• LogD (pH = 7.4): 0.8287341
• Log P: 1.2626123
• 摩尔折射率: 103.3496 cm^3
• 极化性: 39.58429 Å^3
• 极化表面积: 43.86 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: 1.39
• LOG S: -3.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2