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

• ChemBase编号: 351857
• 分子式: C33H38N4O5
• 平均质量: 570.67862
• 单一同位素质量: 570.28422034
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(Cc1cc(OC)ccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CC(Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C33H38N4O5/c1-22(17-24-11-7-13-27(18-24)40-2)35-26-19-28-29(36-32(38)25-14-16-42-21-25)30(33(39)41-3)37(31(28)34-20-26)15-8-12-23-9-5-4-6-10-23/h4-7,9-11,13,18-20,22,25,35H,8,12,14-17,21H2,1-3H3,(H,36,38)
• InChIKey: MRDNSGUNUWRNBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.581382
• LogD (pH = 7.4): 5.5913377
• Log P: 5.5915256
• 摩尔折射率: 165.0104 cm^3
• 极化性: 62.433975 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 6.33
• LOG S: -8.22
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 11