methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 458177
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC1CC=CCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC3CCC=CC3)cnc2n(c1C(=O)OC)CCCc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-35-19-24(33)31-25-23-16-22(29-17-21-12-7-4-8-13-21)18-30-27(23)32(26(25)28(34)36-2)15-9-14-20-10-5-3-6-11-20/h3-7,10-11,16,18,21,29H,8-9,12-15,17,19H2,1-2H3,(H,31,33)
• InChIKey: FYESFMVTGUUYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-cyclohexen-1-ylmethyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.753428
• LogD (pH = 7.4): 4.76505
• Log P: 4.7653832
• 摩尔折射率: 144.0801 cm^3
• 极化性: 53.84046 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.88
• LOG S: -7.81
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10