[(3S,4S)-4-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 716102
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O3/c1-11-16(8-23-6-13(9-24)14(7-23)10-25)22-17(26-11)12-3-2-4-15(5-12)18(19,20)21/h2-5,13-14,24-25H,6-10H2,1H3/t13-,14-/m0/s1
• InChIKey: UZGGUMMNCPZAIC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]methanol
• 别名: [(3S*,4S*)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-3,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 15.115357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9889507
• LogD (pH = 7.4): 0.7618383
• Log P: 1.3856852
• 摩尔折射率: 101.1569 cm^3
• 极化性: 34.37364 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.25
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5