(3R)-3,4,4-trimethyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 637525
• 分子式: C12H19N3O
• 平均质量: 221.29876
• 单一同位素质量: 221.15281224
• SMILES: N1(c2nc(ncc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1nccc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H19N3O/c1-9-13-6-5-10(14-9)15-7-11(2,3)12(4,16)8-15/h5-6,16H,7-8H2,1-4H3/t12-/m0/s1
• InChIKey: ALWIWCRGONUXCU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-(2-methyl-4-pyrimidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.160452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99719137
• LogD (pH = 7.4): 1.7908046
• Log P: 1.823036
• 摩尔折射率: 64.3452 cm^3
• 极化性: 24.22143 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.48
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1