(3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 772047
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(N2C[C@@H]([C@H](C2)O)OC(C)C)ncc(c1N(C)C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)20-12-8-18(7-11(12)19)14-15-6-10(3)13(16-14)17(4)5/h6,9,11-12,19H,7-8H2,1-5H3/t11-,12-/m0/s1
• InChIKey: FQGWCLAFWYRAOY-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99076545
• LogD (pH = 7.4): 1.959329
• Log P: 2.0368028
• 摩尔折射率: 80.7548 cm^3
• 极化性: 29.755236 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.02
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4