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

• ChemBase编号: 858528
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)16-3-1-2-13(8-16)17(25)23-10-14(15(11-23)12-24)9-22-4-6-26-7-5-22/h1-3,8,14-15,24H,4-7,9-12H2/t14-,15-/m1/s1
• InChIKey: FTHQQMCOKCJTMB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64084303
• LogD (pH = 7.4): 0.80131394
• Log P: 0.98483217
• 摩尔折射率: 91.8488 cm^3
• 极化性: 34.111153 Å^3
• 极化表面积: 53.01 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: 0.06
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5