methyl 3-[(2S)-2-acetamidopropanoyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 346191
• 分子式: C22H27N3O6S
• 平均质量: 461.53128
• 单一同位素质量: 461.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)[C@@H](NC(=O)C)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)[C@@H](NC(=O)C)C
• InChI: InChI=1S/C22H27N3O6S/c1-14(23-15(2)26)21(28)24-7-4-17-20(22(29)30-3)18(12-19(27)25(17)9-8-24)31-10-5-16-6-11-32-13-16/h6,11-14H,4-5,7-10H2,1-3H3,(H,23,26)/t14-/m0/s1
• InChIKey: PHNPKEVFOOFBAH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2S)-2-acetamidopropanoyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2S)-2-acetamidopropanoyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(N-acetyl-L-alanyl)-7-oxo-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 12.387483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.004928672
• LogD (pH = 7.4): 0.0049247793
• Log P: 0.0049287397
• 摩尔折射率: 120.3818 cm^3
• 极化性: 45.320896 Å^3
• 极化表面积: 105.25 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: 1
• Log P: 1.07
• LOG S: -3.25
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7