methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 387019
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N2CCCC2)cc1)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H37N3O5/c1-34-28(33)27-24-11-14-29(19-21-7-9-22(10-8-21)30-12-3-4-13-30)15-16-31(24)26(32)18-25(27)36-20-23-6-2-5-17-35-23/h7-10,18,23H,2-6,11-17,19-20H2,1H3
• InChIKey: CLMYMJJIRNLNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[4-(1-pyrrolidinyl)benzyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32326484
• LogD (pH = 7.4): 2.0778012
• Log P: 2.6224492
• 摩尔折射率: 141.7777 cm^3
• 极化性: 53.476414 Å^3
• 极化表面积: 71.55 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: 3.83
• LOG S: -4.33
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7