[(3S,4S)-4-(hydroxymethyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 612006
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(N2C[C@H]([C@@H](C2)CO)CO)c(c(nc(n1)C)C)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C13H21N3O2/c1-8-9(2)14-10(3)15-13(8)16-4-11(6-17)12(5-16)7-18/h11-12,17-18H,4-7H2,1-3H3/t11-,12-/m0/s1
• InChIKey: LHRLOBWXJDJQQI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3S*,4S*)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 15.114582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7802194
• LogD (pH = 7.4): 0.40575632
• Log P: 0.49839035
• 摩尔折射率: 71.8655 cm^3
• 极化性: 26.547018 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -1.84
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3