methyl 5-(cyclohexylamino)-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 754093
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC1CCCCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)23-13-8-16-36-23)22-17-21(30-20-11-6-3-7-12-20)18-29-26(22)32(25)15-14-19-9-4-2-5-10-19/h2,4-5,9-10,17-18,20,23,30H,3,6-8,11-16H2,1H3,(H,31,33)
• InChIKey: URRDOKISQIQCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclohexylamino)-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9752765
• LogD (pH = 7.4): 4.985136
• Log P: 4.985477
• 摩尔折射率: 140.918 cm^3
• 极化性: 53.35442 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 5.95
• LOG S: -7.53
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8