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

• ChemBase编号: 326557
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N4O5/c1-31-25(27(33)34-2)24(30-23(32)11-9-17-6-4-3-5-7-17)20-13-19(15-29-26(20)31)28-14-18-8-10-21-22(12-18)36-16-35-21/h3-8,10,12-13,15,28H,9,11,14,16H2,1-2H3,(H,30,32)
• InChIKey: OXPDGHGUCNHNEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.346944
• LogD (pH = 7.4): 4.3558955
• Log P: 4.3560553
• 摩尔折射率: 136.4989 cm^3
• 极化性: 51.524364 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.29
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8