3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 846947
• 分子式: C13H21F3N2O3
• 平均质量: 310.3126496
• 单一同位素质量: 310.1504272
• SMILES: N1(C(=O)CC(F)(F)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O3/c14-13(15,16)5-12(20)18-7-10(11(8-18)9-19)6-17-1-3-21-4-2-17/h10-11,19H,1-9H2/t10-,11-/m1/s1
• InChIKey: DMMHXYUBVMSJEJ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 10.865038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3354056
• LogD (pH = 7.4): -0.87593865
• Log P: -0.68222785
• 摩尔折射率: 70.764 cm^3
• 极化性: 26.741856 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: -0.41
• LOG S: -2.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5