(3R,4R)-3-cyclopropyl-4-methyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 456349
• 分子式: C16H18F3NO2
• 平均质量: 313.3148296
• 单一同位素质量: 313.12896348
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3NO2/c1-10-8-20(9-15(10,22)12-5-6-12)14(21)11-3-2-4-13(7-11)16(17,18)19/h2-4,7,10,12,22H,5-6,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: NBJKUFNNKISOLK-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(trifluoromethyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5908558
• LogD (pH = 7.4): 2.590856
• Log P: 2.590856
• 摩尔折射率: 76.0104 cm^3
• 极化性: 28.195646 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.99
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3