[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 780718
• 分子式: C18H26F3N3O2
• 平均质量: 373.4131496
• 单一同位素质量: 373.19771175
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O2/c1-12-6-23(7-13(2)26-12)8-14-9-24(10-15(14)11-25)17-4-3-16(5-22-17)18(19,20)21/h3-5,12-15,25H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: ZYDKIQSBKJYZPY-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41151962
• LogD (pH = 7.4): 1.4404367
• Log P: 2.0048187
• 摩尔折射率: 94.3998 cm^3
• 极化性: 35.149784 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.66
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5