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

• ChemBase编号: 472083
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCC(O)CO)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC)O
• InChI: InChI=1S/C25H30N4O6/c1-34-25(33)22-21(28-24(32)17-8-10-35-15-17)20-11-18(26-13-19(31)14-30)12-27-23(20)29(22)9-7-16-5-3-2-4-6-16/h2-6,11-12,17,19,26,30-31H,7-10,13-15H2,1H3,(H,28,32)
• InChIKey: DNUUTYNQVQNWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.246417
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.5461549
• LogD (pH = 7.4): 1.5543172
• Log P: 1.554482
• 摩尔折射率: 132.4146 cm^3
• 极化性: 49.840393 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 4
• Log P: 2.58
• LOG S: -5.04
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 10