(3R,4R)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 407599
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: [C@]1([C@@H](CN(C1)Cc1cnc(C(F)(F)F)cc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-11-8-21(10-15(11,22)13-3-2-4-13)9-12-5-6-14(20-7-12)16(17,18)19/h5-7,11,13,22H,2-4,8-10H2,1H3/t11-,15+/m1/s1
• InChIKey: ICTPAZRCAHICJD-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28778633
• LogD (pH = 7.4): 1.3583628
• Log P: 2.847007
• 摩尔折射率: 77.7534 cm^3
• 极化性: 29.588856 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.4
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4