methyl 5-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 384036
• 分子式: C29H28ClN5O5
• 平均质量: 562.01612
• 单一同位素质量: 561.1778967
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1c(cc3c(c1)OCO3)Cl)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C29H28ClN5O5/c1-38-29(37)26-25(34-28(36)17-5-4-6-17)21-12-20(32-14-18-11-23-24(13-22(18)30)40-16-39-23)15-33-27(21)35(26)10-8-19-7-2-3-9-31-19/h2-3,7,9,11-13,15,17,32H,4-6,8,10,14,16H2,1H3,(H,34,36)
• InChIKey: YACAAIHIBSTPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}-3-[(cyclobutylcarbonyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.3018875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.484808
• LogD (pH = 7.4): 4.7266073
• Log P: 4.7308416
• 摩尔折射率: 150.6139 cm^3
• 极化性: 57.25326 Å^3
• 极化表面积: 116.6 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: 4.89
• LOG S: -7.85
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9