[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 679384
• 分子式: C15H21ClF3N3O
• 平均质量: 351.7949496
• 单一同位素质量: 351.13252465
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H21ClF3N3O/c1-3-21(2)6-10-7-22(8-11(10)9-23)14-13(16)4-12(5-20-14)15(17,18)19/h4-5,10-11,23H,3,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: QNFVCIJOWADJPP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0556707
• LogD (pH = 7.4): 0.17731635
• Log P: 2.3510218
• 摩尔折射率: 86.0411 cm^3
• 极化性: 31.62341 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.64
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6