methyl 3-benzyl-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: 350875
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccccc1)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O5/c1-31-24(30)23-19-9-11-25(17-18-6-3-2-4-7-18)12-13-27(19)22(29)16-20(23)32-15-14-26-10-5-8-21(26)28/h2-4,6-7,16H,5,8-15,17H2,1H3
• InChIKey: KSCAHFYIMYKHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzyl-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-benzyl-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-benzyl-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): -1.5429174
• LogD (pH = 7.4): 0.18400356
• Log P: 0.71799207
• 摩尔折射率: 122.138 cm^3
• 极化性: 46.229847 Å^3
• 极化表面积: 79.39 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: 1.95
• LOG S: -0.68
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7