methyl 3-acetamido-5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 493875
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(OC)(C)C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CC(OC)(C)C)C
• InChI: InChI=1S/C23H34N4O5/c1-14(11-23(3,4)31-6)25-16-10-18-19(26-15(2)28)20(22(29)30-5)27(21(18)24-12-16)13-17-8-7-9-32-17/h10,12,14,17,25H,7-9,11,13H2,1-6H3,(H,26,28)
• InChIKey: FPKYYQSNHKMHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-methoxy-1,3-dimethylbutyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2649157
• LogD (pH = 7.4): 2.2745793
• Log P: 2.27474
• 摩尔折射率: 124.4359 cm^3
• 极化性: 47.127937 Å^3
• 极化表面积: 103.71 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: 2
• Log P: 3.06
• LOG S: -5.93
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8