methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 404884
• 分子式: C29H30N4O6
• 平均质量: 530.5717
• 单一同位素质量: 530.2165347
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc2c(c1)OCO2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H30N4O6/c1-36-13-12-33-27(29(35)37-2)26(32-25(34)11-9-19-6-4-3-5-7-19)22-15-21(17-31-28(22)33)30-16-20-8-10-23-24(14-20)39-18-38-23/h3-8,10,14-15,17,30H,9,11-13,16,18H2,1-2H3,(H,32,34)
• InChIKey: IXCCYSHSIKLZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 4.301008
• LogD (pH = 7.4): 4.3089333
• Log P: 4.3090796
• 摩尔折射率: 147.5424 cm^3
• 极化性: 55.907555 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 11.374089
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 4.48
• LOG S: -7.23
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 8