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

• ChemBase编号: 592307
• 分子式: C29H29N5O5
• 平均质量: 527.57106
• 单一同位素质量: 527.21686905
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc3c(OCO3)cc1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29N5O5/c1-37-29(36)26-25(33-28(35)19-5-4-6-19)22-14-21(31-15-18-8-9-23-24(13-18)39-17-38-23)16-32-27(22)34(26)12-10-20-7-2-3-11-30-20/h2-3,7-9,11,13-14,16,19,31H,4-6,10,12,15,17H2,1H3,(H,33,35)
• InChIKey: YRTUPXHSMTTXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-3-[(cyclobutylcarbonyl)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): 3.8806033
• LogD (pH = 7.4): 4.1225605
• Log P: 4.1267967
• 摩尔折射率: 145.8091 cm^3
• 极化性: 55.35579 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: 4.11
• LOG S: -7.41
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9