methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 512014
• 分子式: C29H38N4O5
• 平均质量: 522.63582
• 单一同位素质量: 522.28422034
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(O)(C)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C29H38N4O5/c1-19(16-29(2,3)36)31-22-15-23-24(32-27(34)21-12-14-38-18-21)25(28(35)37-4)33(26(23)30-17-22)13-8-11-20-9-6-5-7-10-20/h5-7,9-10,15,17,19,21,31,36H,8,11-14,16,18H2,1-4H3,(H,32,34)
• InChIKey: IQUVQXMMHPGVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)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: 11.247392
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7927177
• LogD (pH = 7.4): 3.8028812
• Log P: 3.8030722
• 摩尔折射率: 149.3943 cm^3
• 极化性: 56.550285 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.63
• LOG S: -7.3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11