methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 392889
• 分子式: C30H33N5O4
• 平均质量: 527.61412
• 单一同位素质量: 527.25325456
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(Cc1cnccc1)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NC(Cc1cccnc1)C
• InChI: InChI=1S/C30H33N5O4/c1-20(15-22-9-6-12-31-17-22)33-24-16-25-26(34-29(36)23-11-14-39-19-23)27(30(37)38-2)35(28(25)32-18-24)13-10-21-7-4-3-5-8-21/h3-9,12,16-18,20,23,33H,10-11,13-15,19H2,1-2H3,(H,34,36)
• InChIKey: YHZBCYGLQXWBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.2471895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8238082
• LogD (pH = 7.4): 4.0820417
• Log P: 4.086956
• 摩尔折射率: 151.7893 cm^3
• 极化性: 57.176285 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 4.54
• LOG S: -7.13
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10