2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 759461
• 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)CCN3C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H22N4O/c1-12-9-17(22-10-13-7-8-21(2)15(13)11-22)20-18(19-12)14-5-3-4-6-16(14)23/h3-6,9,13,15,23H,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: BFPNZIMINRQXAN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.309969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.122718535
• LogD (pH = 7.4): 1.4637507
• Log P: 1.6160539
• 摩尔折射率: 102.7184 cm^3
• 极化性: 35.28497 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.71
• LOG S: -0.74
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2