methyl 3-[2-(4-methoxyphenyl)acetyl]-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: 444917
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(cc1)OC)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O7/c1-27-15-18(13-22(27)30)16-36-21-14-24(32)29-11-10-28(9-8-20(29)25(21)26(33)35-3)23(31)12-17-4-6-19(34-2)7-5-17/h4-7,14,18H,8-13,15-16H2,1-3H3
• InChIKey: LPKOSTPXYASGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-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-[(4-methoxyphenyl)acetyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44296527
• LogD (pH = 7.4): -0.4429652
• Log P: -0.4429652
• 摩尔折射率: 132.9909 cm^3
• 极化性: 50.332676 Å^3
• 极化表面积: 105.69 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: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.21
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6