methyl 3-(1H-indol-3-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: 562427
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4/c1-30-17-19(15-29-30)6-5-13-36-24-14-25(33)32-12-11-31(10-9-23(32)26(24)27(34)35-2)18-20-16-28-22-8-4-3-7-21(20)22/h3-4,7-8,14-17,28H,5-6,9-13,18H2,1-2H3
• InChIKey: HNFHUTFDPYMDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-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

• Acid pKa: 15.973114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37062058
• LogD (pH = 7.4): 1.403137
• Log P: 2.2297752
• 摩尔折射率: 150.9109 cm^3
• 极化性: 53.48729 Å^3
• 极化表面积: 92.69 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: 1
• Log P: 2.59
• LOG S: -5.55
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 8