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

• ChemBase编号: 672298
• 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(Cc1c(OCC=C)cccc1)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CC(=O)N(C1)C
• InChI: InChI=1S/C27H33N3O6/c1-4-13-35-22-8-6-5-7-20(22)17-29-10-9-21-26(27(33)34-3)23(15-25(32)30(21)12-11-29)36-18-19-14-24(31)28(2)16-19/h4-8,15,19H,1,9-14,16-18H2,2-3H3
• InChIKey: BIXRMMPAZRZZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[2-(allyloxy)benzyl]-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): -0.8601332
• LogD (pH = 7.4): 0.69154
• Log P: 0.95152354
• 摩尔折射率: 137.7731 cm^3
• 极化性: 52.19113 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.97
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 9