methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 364289
• 分子式: C23H30N4O6
• 平均质量: 458.5075
• 单一同位素质量: 458.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC1=NNC(=O)CC1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C23H30N4O6/c1-32-23(31)22-17-10-11-26(20(29)9-7-15-6-8-19(28)25-24-15)12-13-27(17)21(30)14-18(22)33-16-4-2-3-5-16/h14,16H,2-13H2,1H3,(H,25,28)
• InChIKey: JKFHDFOGUASVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-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-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2715643
• LogD (pH = 7.4): -0.271531
• Log P: -0.27151778
• 摩尔折射率: 120.6412 cm^3
• 极化性: 45.622696 Å^3
• 极化表面积: 117.61 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: 1
• Log P: 1.11
• LOG S: -4.07
• 极化表面积: 119.3 Å^2
• 可自由旋转的化学键: 6