4-methyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 579375
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: C1(=O)N(CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C16H26N2O/c1-13(2)15-6-4-14(5-7-15)12-18-9-8-16(19)17(3)10-11-18/h4,15H,1,5-12H2,2-3H3/t15-/m1/s1
• InChIKey: SVZMQUQIHNRSFQ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-methyl-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): -1.269782
• LogD (pH = 7.4): 0.39749673
• Log P: 1.8316686
• 摩尔折射率: 80.4124 cm^3
• 极化性: 31.00448 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: 3.47
• LOG S: -1.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3