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

• ChemBase编号: 387227
• 分子式: C26H29FN2O6
• 平均质量: 484.5166632
• 单一同位素质量: 484.20096488
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H29FN2O6/c1-34-26(33)25-20-12-13-28(23(31)11-10-21(30)17-6-8-18(27)9-7-17)14-15-29(20)24(32)16-22(25)35-19-4-2-3-5-19/h6-9,16,19H,2-5,10-15H2,1H3
• InChIKey: MJVHOUHAKIUNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[4-(4-fluorophenyl)-4-oxobutanoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.012131
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.824377
• LogD (pH = 7.4): 1.8243771
• Log P: 1.8243771
• 摩尔折射率: 127.951 cm^3
• 极化性: 48.17656 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.77
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 7