methyl 3-cyclobutaneamido-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 831690
• 分子式: C30H31N5O5
• 平均质量: 541.59764
• 单一同位素质量: 541.23251912
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc3c(OCCO3)cc1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H31N5O5/c1-38-30(37)27-26(34-29(36)20-5-4-6-20)23-16-22(32-17-19-8-9-24-25(15-19)40-14-13-39-24)18-33-28(23)35(27)12-10-21-7-2-3-11-31-21/h2-3,7-9,11,15-16,18,20,32H,4-6,10,12-14,17H2,1H3,(H,34,36)
• InChIKey: BHLRJXCMUUCZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.3018875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.7705023
• LogD (pH = 7.4): 4.0124598
• Log P: 4.016696
• 摩尔折射率: 150.9996 cm^3
• 极化性: 57.19629 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.46
• LOG S: -8.07
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9