4-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 583712
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCC(=O)N(CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C17H30N2O/c1-14-6-5-9-17(2,3)15(14)7-10-19-11-8-16(20)18(4)12-13-19/h5-13H2,1-4H3
• InChIKey: HNKURPRFUCIGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-methyl-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0751419
• LogD (pH = 7.4): 0.29087466
• Log P: 2.2797964
• 摩尔折射率: 84.9974 cm^3
• 极化性: 33.08695 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -1.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3