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

• ChemBase编号: 345438
• 分子式: C32H31N5O4
• 平均质量: 549.61964
• 单一同位素质量: 549.2376045
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1c3c(nccc3)ccc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc2c1cccn2
• InChI: InChI=1S/C32H31N5O4/c1-40-32(39)29-28(36-31(38)23-13-16-41-20-23)26-17-24(34-18-22-9-5-11-27-25(22)10-6-14-33-27)19-35-30(26)37(29)15-12-21-7-3-2-4-8-21/h2-11,14,17,19,23,34H,12-13,15-16,18,20H2,1H3,(H,36,38)
• InChIKey: ACDULOBAJPMQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-[(quinolin-5-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-[(quinolin-5-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-5-[(5-quinolinylmethyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.7305727
• LogD (pH = 7.4): 4.7566485
• Log P: 4.7570467
• 摩尔折射率: 158.6937 cm^3
• 极化性: 61.081665 Å^3
• 极化表面积: 107.37 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: 4.96
• LOG S: -8.0
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9