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

• ChemBase编号: 412369
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CC(O)(C)C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C27H34N4O5/c1-17(14-27(2,3)34)29-19-13-20-22(30-25(32)21-11-8-12-36-21)23(26(33)35-4)31(24(20)28-15-19)16-18-9-6-5-7-10-18/h5-7,9-10,13,15,17,21,29,34H,8,11-12,14,16H2,1-4H3,(H,30,32)
• InChIKey: LJARBSVYVRCGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-2-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.688068
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3718102
• LogD (pH = 7.4): 3.3807986
• Log P: 3.3811297
• 摩尔折射率: 139.7823 cm^3
• 极化性: 52.947117 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.22
• LOG S: -7.78
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9