methyl 3-(3-cyclopentylpropanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 363910
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC1CCCC1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C25H31N3O5/c1-32-25(31)24-20-10-12-27(22(29)9-8-18-5-2-3-6-18)13-14-28(20)23(30)15-21(24)33-17-19-7-4-11-26-16-19/h4,7,11,15-16,18H,2-3,5-6,8-10,12-14,17H2,1H3
• InChIKey: ZSYVLIPWMLWGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-cyclopentylpropanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-cyclopentylpropanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclopentylpropanoyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 1.4970376
• LogD (pH = 7.4): 1.5559566
• Log P: 1.5567758
• 摩尔折射率: 124.844 cm^3
• 极化性: 47.493473 Å^3
• 极化表面积: 89.04 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: 2.19
• LOG S: -4.15
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7