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

• ChemBase编号: 379314
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H34N4O5/c1-16-19(17(2)27(3)26-16)9-10-22(30)28-12-11-20-24(25(32)33-4)21(34-18-7-5-6-8-18)15-23(31)29(20)14-13-28/h15,18H,5-14H2,1-4H3
• InChIKey: ZWTFYASYAPRIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(trimethyl-1H-pyrazol-4-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-(trimethylpyrazol-4-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): 1.1377532
• LogD (pH = 7.4): 1.1402415
• Log P: 1.1402733
• 摩尔折射率: 140.9917 cm^3
• 极化性: 48.672325 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: 1.19
• LOG S: -4.4
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6