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

• ChemBase编号: 693167
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(ccc1)c1cnccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H32N4O5/c1-34-27(33)26-23-9-12-29(18-21-7-5-11-30(21)20-6-4-10-28-17-20)13-14-31(23)25(32)16-24(26)36-19-22-8-2-3-15-35-22/h4-7,10-11,16-17,22H,2-3,8-9,12-15,18-19H2,1H3
• InChIKey: XVJNYONHQSDEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]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-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.22048602
• LogD (pH = 7.4): 1.4778589
• Log P: 1.7724552
• 摩尔折射率: 147.2811 cm^3
• 极化性: 52.782875 Å^3
• 极化表面积: 86.13 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: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.05
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7