1-(4-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 357283
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)COC)CCN(CC2=CCN(C3C=CCCC3)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)CC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C20H33N3O2/c1-25-17-20(24)23-11-5-10-21(14-15-23)16-18-8-12-22(13-9-18)19-6-3-2-4-7-19/h3,6,8,19H,2,4-5,7,9-17H2,1H3
• InChIKey: JNJVGJQCYBMDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2781854
• LogD (pH = 7.4): -0.98034
• Log P: 1.0589665
• 摩尔折射率: 104.4931 cm^3
• 极化性: 39.851498 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5