methyl 3-acetamido-5-[(naphthalen-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 319915
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c3c(ccc1)cccc3)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C27H28N4O4/c1-17(32)30-24-23-13-20(28-14-19-9-5-8-18-7-3-4-11-22(18)19)15-29-26(23)31(25(24)27(33)34-2)16-21-10-6-12-35-21/h3-5,7-9,11,13,15,21,28H,6,10,12,14,16H2,1-2H3,(H,30,32)
• InChIKey: GUWHMTCZLWPNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(naphthalen-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(naphthalen-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1-naphthylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.854007
• LogD (pH = 7.4): 3.861842
• Log P: 3.861979
• 摩尔折射率: 136.114 cm^3
• 极化性: 52.448593 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.45
• LOG S: -7.38
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7