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

• ChemBase编号: 824545
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(=O)COC)CCN(CC2=CC[C@@H](C(=C)C)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C18H30N2O2/c1-15(2)17-7-5-16(6-8-17)13-19-9-4-10-20(12-11-19)18(21)14-22-3/h5,17H,1,4,6-14H2,2-3H3/t17-/m1/s1
• InChIKey: KEMMQMFTELGYLK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9735806
• LogD (pH = 7.4): 0.79942524
• Log P: 1.6076401
• 摩尔折射率: 91.6219 cm^3
• 极化性: 35.370544 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5