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

• ChemBase编号: 645569
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3nccnc3ccc1)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H33N5O4/c1-30-11-4-5-19(16-30)18-36-23-15-24(33)32-14-13-31(12-8-22(32)25(23)27(34)35-2)17-20-6-3-7-21-26(20)29-10-9-28-21/h3,6-7,9-10,15,19H,4-5,8,11-14,16-18H2,1-2H3
• InChIKey: ZVCWJENRLGXLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(quinoxalin-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-(quinoxalin-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-quinoxalinylmethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.4755435
• LogD (pH = 7.4): -1.3672696
• Log P: 1.1002464
• 摩尔折射率: 138.5151 cm^3
• 极化性: 54.091484 Å^3
• 极化表面积: 88.1 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: 8
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.12
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6