methyl 3-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 582773
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC=CCC1)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C26H33N3O4/c1-32-26(31)25-22-11-13-28(19-21-7-3-2-4-8-21)14-15-29(22)24(30)17-23(25)33-16-6-10-20-9-5-12-27-18-20/h2-3,5,9,12,17-18,21H,4,6-8,10-11,13-16,19H2,1H3
• InChIKey: KKDFWHXNEJKYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexen-1-ylmethyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): -0.61523837
• LogD (pH = 7.4): 1.4148723
• Log P: 2.5133693
• 摩尔折射率: 131.0131 cm^3
• 极化性: 49.310265 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.1
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8