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

• ChemBase编号: 348536
• 分子式: C30H31ClN4O4
• 平均质量: 547.04454
• 单一同位素质量: 546.20338317
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(Cl)cccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccccc1Cl
• InChI: InChI=1S/C30H31ClN4O4/c1-38-30(37)27-26(34-29(36)22-13-15-39-19-22)24-16-23(32-17-21-11-5-6-12-25(21)31)18-33-28(24)35(27)14-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,16,18,22,32H,7,10,13-15,17,19H2,1H3,(H,34,36)
• InChIKey: UDKRRPMCBIBSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chlorophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chlorophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chlorobenzyl)amino]-1-(3-phenylpropyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.6396985
• LogD (pH = 7.4): 5.647841
• Log P: 5.6480055
• 摩尔折射率: 154.1782 cm^3
• 极化性: 58.179882 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 6.17
• LOG S: -8.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10