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

• ChemBase编号: 492120
• 分子式: C30H37N5O5
• 平均质量: 547.64528
• 单一同位素质量: 547.27946931
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C30H37N5O5/c1-20(36)34-15-12-22(13-16-34)32-23-18-24-26(33-29(37)25-11-7-17-40-25)27(30(38)39-2)35(28(24)31-19-23)14-6-10-21-8-4-3-5-9-21/h3-5,8-9,18-19,22,25,32H,6-7,10-17H2,1-2H3,(H,33,37)
• InChIKey: JHYRTJIAYJYKSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.69145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8745377
• LogD (pH = 7.4): 2.884138
• Log P: 2.8844757
• 摩尔折射率: 154.2271 cm^3
• 极化性: 58.263275 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.54
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 9