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

• ChemBase编号: 454103
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC1CC=CCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C30H36N4O4/c1-37-30(36)27-26(33-29(35)23-14-16-38-20-23)25-17-24(31-18-22-11-6-3-7-12-22)19-32-28(25)34(27)15-8-13-21-9-4-2-5-10-21/h2-6,9-10,17,19,22-23,31H,7-8,11-16,18,20H2,1H3,(H,33,35)
• InChIKey: RVSZIPLBPHDYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-cyclohexen-1-ylmethyl)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: 11.247439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0598526
• LogD (pH = 7.4): 5.071637
• Log P: 5.0718493
• 摩尔折射率: 151.6224 cm^3
• 极化性: 56.7951 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: -8.16
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10