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

• ChemBase编号: 846284
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N3O5/c1-29-16-20(14-25(29)32)18-36-24-15-26(33)31-12-11-30(10-9-23(31)27(24)28(34)35-2)17-19-7-8-21-5-3-4-6-22(21)13-19/h3-8,13,15,20H,9-12,14,16-18H2,1-2H3
• InChIKey: PRFSKGFDASOYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-(naphthalen-2-ylmethyl)-7-oxo-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]-3-(naphthalen-2-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-3-(2-naphthylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0641562
• LogD (pH = 7.4): 0.6955034
• Log P: 1.3674217
• 摩尔折射率: 138.5974 cm^3
• 极化性: 53.704384 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.49
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6