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

• ChemBase编号: 554507
• 分子式: C25H34N2O6
• 平均质量: 458.54726
• 单一同位素质量: 458.24168682
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H34N2O6/c1-31-25(30)24-20-10-11-26(22(28)15-18-7-3-2-4-8-18)12-13-27(20)23(29)16-21(24)33-17-19-9-5-6-14-32-19/h7,16,19H,2-6,8-15,17H2,1H3
• InChIKey: UFGCIECKZOQEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(cyclohex-1-en-1-yl)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-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]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-cyclohexen-1-ylacetyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.5075529
• LogD (pH = 7.4): 1.5075533
• Log P: 1.5075533
• 摩尔折射率: 126.094 cm^3
• 极化性: 47.74888 Å^3
• 极化表面积: 85.38 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: 2.46
• LOG S: -4.49
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6