methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 534941
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1nccc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCn1cccn1
• InChI: InChI=1S/C22H28N4O5/c1-30-22(29)21-17-7-11-24(19(27)8-12-25-10-4-9-23-25)13-14-26(17)20(28)15-18(21)31-16-5-2-3-6-16/h4,9-10,15-16H,2-3,5-8,11-14H2,1H3
• InChIKey: HXGQVWJKNLFPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(pyrazol-1-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-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): 0.4418861
• LogD (pH = 7.4): 0.44201925
• Log P: 0.44202095
• 摩尔折射率: 126.1259 cm^3
• 极化性: 43.40725 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.73
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6