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

• ChemBase编号: 832746
• 分子式: C29H35N5O5
• 平均质量: 533.6187
• 单一同位素质量: 533.26381925
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC1CCN(C(=O)C)CC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C29H35N5O5/c1-19(35)33-13-11-21(12-14-33)31-22-17-23-25(32-28(36)24-9-6-16-39-24)26(29(37)38-2)34(27(23)30-18-22)15-10-20-7-4-3-5-8-20/h3-5,7-8,17-18,21,24,31H,6,9-16H2,1-2H3,(H,32,36)
• InChIKey: BNEAGOBBDMSMGN-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-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4300346
• LogD (pH = 7.4): 2.4395702
• Log P: 2.439907
• 摩尔折射率: 149.6261 cm^3
• 极化性: 56.42457 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.04
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 8