methyl 1-benzyl-3-cyclopropaneamido-5-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 333299
• 分子式: C29H28N4O6
• 平均质量: 528.55582
• 单一同位素质量: 528.20088464
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc2c(c(c1)OC)OCO2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NCc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C29H28N4O6/c1-36-22-10-18(11-23-26(22)39-16-38-23)13-30-20-12-21-24(32-28(34)19-8-9-19)25(29(35)37-2)33(27(21)31-14-20)15-17-6-4-3-5-7-17/h3-7,10-12,14,19,30H,8-9,13,15-16H2,1-2H3,(H,32,34)
• InChIKey: IAVCSZYQHAJMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-cyclopropaneamido-5-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298044
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.416109
• LogD (pH = 7.4): 4.4235954
• Log P: 4.4237447
• 摩尔折射率: 145.651 cm^3
• 极化性: 55.170753 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.71
• LOG S: -8.2
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8