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

• ChemBase编号: 476911
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c17-16(18,19)14-2-1-3-20-15(14)22-9-12(13(10-22)11-23)8-21-4-6-24-7-5-21/h1-3,12-13,23H,4-11H2/t12-,13-/m1/s1
• InChIKey: SOXOKOVMSJKRNX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[3-(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): -0.6407172
• LogD (pH = 7.4): 0.98294806
• Log P: 1.1716686
• 摩尔折射率: 85.5622 cm^3
• 极化性: 31.51736 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: 1.1
• LOG S: -1.65
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5