(3S,4S)-4-(dimethylamino)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 529543
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(c2c(c(nc(n2)C)C)C)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1C[C@@H]([C@H](C1)O)N(C)C)C
• InChI: InChI=1S/C13H22N4O/c1-8-9(2)14-10(3)15-13(8)17-6-11(16(4)5)12(18)7-17/h11-12,18H,6-7H2,1-5H3/t11-,12-/m0/s1
• InChIKey: SKIATADVNRYNNR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8164577
• LogD (pH = 7.4): 0.065247096
• Log P: 1.3408544
• 摩尔折射率: 73.4043 cm^3
• 极化性: 27.436125 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: -0.36
• LOG S: -0.21
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2