methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 427566
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H29N3O5/c1-32-25(31)24-20-10-12-27(22(29)15-18-7-3-2-4-8-18)13-14-28(20)23(30)16-21(24)33-17-19-9-5-6-11-26-19/h5-7,9,11,16H,2-4,8,10,12-15,17H2,1H3
• InChIKey: XQNGEXHCBVXIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-cyclohexen-1-ylacetyl)-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2247936
• LogD (pH = 7.4): 1.2325681
• Log P: 1.2326683
• 摩尔折射率: 125.1718 cm^3
• 极化性: 47.24928 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.64
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6