methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 481942
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C27H33N3O6/c1-28-17-19(15-24(28)31)18-36-23-16-25(32)30-14-13-29(12-10-21(30)26(23)27(33)35-3)11-6-8-20-7-4-5-9-22(20)34-2/h4-9,16,19H,10-15,17-18H2,1-3H3/b8-6+
• InChIKey: KHBQPACQKZSPHO-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4907103
• LogD (pH = 7.4): 0.73239416
• Log P: 0.8301894
• 摩尔折射率: 138.929 cm^3
• 极化性: 52.267376 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.94
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7