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

• ChemBase编号: 550231
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H33N3O6/c1-33-25(32)24-19-9-11-27(22(30)16-18-6-3-2-4-7-18)12-13-28(19)23(31)17-20(24)34-15-14-26-10-5-8-21(26)29/h6,17H,2-5,7-16H2,1H3
• InChIKey: IPXLHFGRGKOSLQ-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-[2-(2-oxopyrrolidin-1-yl)ethoxy]-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-[2-(2-oxopyrrolidin-1-yl)ethoxy]-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-(2-oxo-1-pyrrolidinyl)ethoxy]-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): 0.11693696
• LogD (pH = 7.4): 0.116937496
• Log P: 0.1169375
• 摩尔折射率: 128.4239 cm^3
• 极化性: 48.28864 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.35
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7