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

• ChemBase编号: 615410
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(CC)CC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C27H34N4O4/c1-4-19(5-2)29-20-16-21-23(30-26(32)22-12-9-15-35-22)24(27(33)34-3)31(25(21)28-17-20)14-13-18-10-7-6-8-11-18/h6-8,10-11,16-17,19,22,29H,4-5,9,12-15H2,1-3H3,(H,30,32)
• InChIKey: BSXVAPLSHQPKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-2-amido)-5-[(pentan-3-yl)amino]-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-2-amido)-5-(pentan-3-ylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethylpropyl)amino]-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): 4.994363
• LogD (pH = 7.4): 5.0042925
• Log P: 5.0046344
• 摩尔折射率: 138.1192 cm^3
• 极化性: 52.24057 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.82
• LOG S: -6.71
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8