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

• ChemBase编号: 490966
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)16-4-2-1-3-15(16)17(25)23-10-13(14(11-23)12-24)9-22-5-7-26-8-6-22/h1-4,13-14,24H,5-12H2/t13-,14-/m1/s1
• InChIKey: VWPJQFDXZATHBR-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.2

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61844283
• LogD (pH = 7.4): 0.8091866
• Log P: 0.98483217
• 摩尔折射率: 91.8488 cm^3
• 极化性: 34.11226 Å^3
• 极化表面积: 53.01 Å^2