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

• ChemBase编号: 406544
• 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(C(=O)CC1CCCC1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H29N3O5/c1-31-24(30)23-19-9-11-26(21(28)14-17-6-2-3-7-17)12-13-27(19)22(29)15-20(23)32-16-18-8-4-5-10-25-18/h4-5,8,10,15,17H,2-3,6-7,9,11-14,16H2,1H3
• InChIKey: HKNWKWUQDFIMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclopentylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-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-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclopentylacetyl)-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 极化性: 45.659172 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1858041
• LogD (pH = 7.4): 1.193579
• Log P: 1.1936791
• 摩尔折射率: 119.7208 cm^3

Provided by Chembridge

• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.33