methyl 3-(3-cyclohexylpropanoyl)-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 671504
• 分子式: C26H37N3O6
• 平均质量: 487.58848
• 单一同位素质量: 487.26823592
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC1CCCCC1)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CN(C(=O)C2)C)cc(=O)n2c1CCN(CC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C26H37N3O6/c1-27-16-19(14-23(27)31)17-35-21-15-24(32)29-13-12-28(11-10-20(29)25(21)26(33)34-2)22(30)9-8-18-6-4-3-5-7-18/h15,18-19H,3-14,16-17H2,1-2H3
• InChIKey: SXXNIEFVFJDKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-cyclohexylpropanoyl)-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-cyclohexylpropanoyl)-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexylpropanoyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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): 0.6270381
• LogD (pH = 7.4): 0.6270386
• Log P: 0.6270386
• 摩尔折射率: 132.1841 cm^3
• 极化性: 50.3683 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: 1.04
• LOG S: -3.13
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7