methyl 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 589699
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1Cc2c(C1)cccc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1Cc2c(C1)cccc2)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-36-13-12-33-27(29(35)37-2)26(32-25(34)14-19-8-4-3-5-9-19)24-17-23(18-30-28(24)33)31-22-15-20-10-6-7-11-21(20)16-22/h3-11,17-18,22,31H,12-16H2,1-2H3,(H,32,34)
• InChIKey: OCTULBUSXFNGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.620817
• LogD (pH = 7.4): 4.629427
• Log P: 4.6295943
• 摩尔折射率: 144.9093 cm^3
• 极化性: 54.386047 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.89
• LOG S: -8.04
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8