methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 433571
• 分子式: C32H34N4O6
• 平均质量: 570.63556
• 单一同位素质量: 570.24783483
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H34N4O6/c1-39-32(38)29-28(35-31(37)23-11-13-40-20-23)25-17-24(33-18-22-9-10-26-27(16-22)42-15-14-41-26)19-34-30(25)36(29)12-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,16-17,19,23,33H,5,8,11-15,18,20H2,1H3,(H,35,37)
• InChIKey: FMJZHCGWAOXGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dihydro-1,4-benzodioxin-6-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: 11.247421
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.548633
• LogD (pH = 7.4): 4.5569267
• Log P: 4.557093
• 摩尔折射率: 160.3308 cm^3
• 极化性: 60.627075 Å^3
• 极化表面积: 112.94 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: 5.38
• LOG S: -8.04
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10