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

• ChemBase编号: 423629
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(nccc3)ccc1)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C28H34N4O4/c1-30-12-5-6-20(17-30)19-36-25-16-26(33)32-15-14-31(13-10-24(32)27(25)28(34)35-2)18-21-7-3-9-23-22(21)8-4-11-29-23/h3-4,7-9,11,16,20H,5-6,10,12-15,17-19H2,1-2H3
• InChIKey: IUFSGZUQYHNMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(quinolin-5-ylmethyl)-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]-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-3-(5-quinolinylmethyl)-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): -3.9755418
• LogD (pH = 7.4): -0.8135187
• Log P: 1.9320685
• 摩尔折射率: 141.044 cm^3
• 极化性: 54.98059 Å^3
• 极化表面积: 75.21 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.66
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6