methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 533093
• 分子式: C28H35N5O5
• 平均质量: 521.608
• 单一同位素质量: 521.26381925
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCCc1ccccc1)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H35N5O5/c1-19(34)32-14-11-21(12-15-32)30-22-16-23-25(31-24(35)18-37-2)26(28(36)38-3)33(27(23)29-17-22)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17,21,30H,7,10-15,18H2,1-3H3,(H,31,35)
• InChIKey: UYGALOBMGGRGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2567787
• LogD (pH = 7.4): 2.2664149
• Log P: 2.266722
• 摩尔折射率: 146.9408 cm^3
• 极化性: 55.31063 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.37
• LOG S: -6.0
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 9