methyl 3-[(4-methoxy-2,5-dimethylphenyl)methyl]-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: 332334
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)OC)C)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H35N3O6/c1-17-11-22(34-4)18(2)10-20(17)15-29-7-6-21-26(27(33)35-5)23(13-25(32)30(21)9-8-29)36-16-19-12-24(31)28(3)14-19/h10-11,13,19H,6-9,12,14-16H2,1-5H3
• InChIKey: YHXALATZCUFKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-2,5-dimethylphenyl)methyl]-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-[(4-methoxy-2,5-dimethylphenyl)methyl]-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-(4-methoxy-2,5-dimethylbenzyl)-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): -1.0695579
• LogD (pH = 7.4): 0.6700908
• Log P: 1.2471166
• 摩尔折射率: 138.6928 cm^3
• 极化性: 52.286327 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.38
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6