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

• ChemBase编号: 506982
• 分子式: C32H32N6O4
• 平均质量: 564.63428
• 单一同位素质量: 564.24850353
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c2nccnc2ccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc2c1nccn2
• InChI: InChI=1S/C32H32N6O4/c1-41-32(40)29-28(37-31(39)23-12-16-42-20-23)25-17-24(35-18-22-10-5-11-26-27(22)34-14-13-33-26)19-36-30(25)38(29)15-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,13-14,17,19,23,35H,6,9,12,15-16,18,20H2,1H3,(H,37,39)
• InChIKey: CLGNELBMTZADBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247421
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.3615255
• LogD (pH = 7.4): 4.3696294
• Log P: 4.3697934
• 摩尔折射率: 160.7658 cm^3
• 极化性: 62.033855 Å^3
• 极化表面积: 120.26 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: 8
• 质子供体: 2
• Log P: 4.6
• LOG S: -8.08
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 10