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

• ChemBase编号: 461266
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC=CCC1)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C25H34N4O4/c1-27-17-20(16-26-27)9-6-14-33-22-15-23(30)29-13-12-28(18-19-7-4-3-5-8-19)11-10-21(29)24(22)25(31)32-2/h3-4,15-17,19H,5-14,18H2,1-2H3
• InChIKey: AKIRNNHAVYFEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-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)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexen-1-ylmethyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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): -0.6905462
• LogD (pH = 7.4): 1.0658673
• Log P: 2.1589017
• 摩尔折射率: 142.0734 cm^3
• 极化性: 48.788063 Å^3
• 极化表面积: 76.9 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: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8