2-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 634285
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(N2C[C@H]3[C@@H](C2)NCCC3)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H22N4O/c1-12-9-17(22-10-13-5-4-8-19-15(13)11-22)21-18(20-12)14-6-2-3-7-16(14)23/h2-3,6-7,9,13,15,19,23H,4-5,8,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: RSRXFIHCPTXACE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3384347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09364056
• LogD (pH = 7.4): 1.5021853
• Log P: 1.6796479
• 摩尔折射率: 102.0247 cm^3
• 极化性: 35.28497 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -0.98
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2