(3R,4R)-3-cyclobutyl-4-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 612796
• 分子式: C14H18F3N3O
• 平均质量: 301.3074296
• 单一同位素质量: 301.14019687
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c1-9-7-20(8-13(9,21)10-3-2-4-10)12-18-6-5-11(19-12)14(15,16)17/h5-6,9-10,21H,2-4,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: JCLPWTINDHDXAW-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9340315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9861336
• LogD (pH = 7.4): 2.986596
• Log P: 2.9866023
• 摩尔折射率: 72.4065 cm^3
• 极化性: 26.608162 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.85
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3