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

• ChemBase编号: 463231
• 分子式: C29H30N4O5
• 平均质量: 514.5723
• 单一同位素质量: 514.22162008
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1cc3c(OCO3)cc1)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30N4O5/c1-18(2)16-33-27(29(35)36-3)26(32-25(34)12-19-7-5-4-6-8-19)22-13-21(15-31-28(22)33)30-14-20-9-10-23-24(11-20)38-17-37-23/h4-11,13,15,18,30H,12,14,16-17H2,1-3H3,(H,32,34)
• InChIKey: NNTSGYQHTUJKLP-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-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-1-isobutyl-3-[(phenylacetyl)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): 5.147372
• LogD (pH = 7.4): 5.1556273
• Log P: 5.15579
• 摩尔折射率: 145.6421 cm^3
• 极化性: 55.20174 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: false
• Acid pKa: 11.271817
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 5.59
• LOG S: -7.44
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7