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

• ChemBase编号: 709021
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC1CCOCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C27H32N4O5/c1-34-27(33)24-23(30-26(32)22-8-5-13-36-22)21-16-20(29-19-10-14-35-15-11-19)17-28-25(21)31(24)12-9-18-6-3-2-4-7-18/h2-4,6-7,16-17,19,22,29H,5,8-15H2,1H3,(H,30,32)
• InChIKey: CLDRGZNSMPCORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(oxan-4-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(oxan-4-ylamino)-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-5-(tetrahydro-2H-pyran-4-ylamino)-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): 3.1377678
• LogD (pH = 7.4): 3.147059
• Log P: 3.1473927
• 摩尔折射率: 138.3793 cm^3
• 极化性: 52.219707 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.56
• LOG S: -6.33
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8