[(3R,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 625930
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O2/c1-12-6-15(17(18,19)20)7-16(21-12)23-9-13(14(10-23)11-24)8-22-2-4-25-5-3-22/h6-7,13-14,24H,2-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: MJPBEVAKMQEPRH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• 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
• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4624833
• LogD (pH = 7.4): 1.0001596
• Log P: 1.3030388
• 摩尔折射率: 90.1537 cm^3
• 极化性: 33.260666 Å^3

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.83