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

• ChemBase编号: 363762
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CCCC1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C26H33N3O5/c1-33-26(32)25-21-10-13-28(23(30)17-20-5-2-3-6-20)14-15-29(21)24(31)18-22(25)34-16-4-7-19-8-11-27-12-9-19/h8-9,11-12,18,20H,2-7,10,13-17H2,1H3
• InChIKey: TXOONIRXHONBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclopentylacetyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-cyclopentylacetyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclopentylacetyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 1.4994559
• LogD (pH = 7.4): 1.8377721
• Log P: 1.845437
• 摩尔折射率: 129.599 cm^3
• 极化性: 49.258305 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.89
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8