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

• ChemBase编号: 548966
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ccc1)cccc3)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H35N3O4/c1-30-13-6-7-21(18-30)20-36-26-17-27(33)32-16-15-31(14-12-25(32)28(26)29(34)35-2)19-23-10-5-9-22-8-3-4-11-24(22)23/h3-5,8-11,17,21H,6-7,12-16,18-20H2,1-2H3
• InChIKey: QKXNFPBLJMKONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methylpiperidin-3-yl)methoxy]-3-(naphthalen-1-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-methylpiperidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-3-piperidinyl)methoxy]-3-(1-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): -3.346047
• LogD (pH = 7.4): -0.18909082
• Log P: 2.7638905
• 摩尔折射率: 143.5729 cm^3
• 极化性: 55.87849 Å^3
• 极化表面积: 62.32 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: 3.92
• LOG S: -3.27
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6