(3S,4S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 862253
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(N2C[C@@H]([C@H](C2)O)OC(C)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)24-16-10-21(9-15(16)23)17-8-12(3)19-18(20-17)13-6-4-5-7-14(13)22/h4-8,11,15-16,22-23H,9-10H2,1-3H3/t15-,16-/m0/s1
• InChIKey: QBTRPHOWABBSOP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3437276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7584872
• LogD (pH = 7.4): 2.6811357
• Log P: 2.9001496
• 摩尔折射率: 103.3225 cm^3
• 极化性: 35.794025 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -1.4
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4