methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 785623
• 分子式: C31H41N5O4
• 平均质量: 547.68834
• 单一同位素质量: 547.31585482
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(CC1)C(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C31H41N5O4/c1-21(2)35-15-11-24(12-16-35)33-25-18-26-27(34-30(37)23-13-17-40-20-23)28(31(38)39-3)36(29(26)32-19-25)14-7-10-22-8-5-4-6-9-22/h4-6,8-9,18-19,21,23-24,33H,7,10-17,20H2,1-3H3,(H,34,37)
• InChIKey: DVEXPJGNBOFAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-isopropylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-isopropyl-4-piperidinyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.252454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.78540653
• LogD (pH = 7.4): 2.2119021
• Log P: 4.0158343
• 摩尔折射率: 159.3793 cm^3
• 极化性: 60.405334 Å^3
• 极化表面积: 97.72 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: 4.74
• LOG S: -6.9
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9