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

• ChemBase编号: 573045
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(COC)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C27H34N4O5/c1-18(17-34-2)29-20-15-21-23(30-26(32)22-12-8-14-36-22)24(27(33)35-3)31(25(21)28-16-20)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,15-16,18,22,29H,7-8,11-14,17H2,1-3H3,(H,30,32)
• InChIKey: HRIKHHAXUDBWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.992724
• LogD (pH = 7.4): 4.0000668
• Log P: 4.000375
• 摩尔折射率: 139.9671 cm^3
• 极化性: 52.94408 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.82
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 10