1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 623238
• 分子式: C16H27F3N2O3
• 平均质量: 352.3923896
• 单一同位素质量: 352.19737739
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H27F3N2O3/c1-11-5-20(6-12(2)24-11)7-13-8-21(9-14(13)10-22)15(23)3-4-16(17,18)19/h11-14,22H,3-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
• InChIKey: BCOLYDWSOSMJMB-XJFOESAGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.831914
• LogD (pH = 7.4): -0.10692308
• Log P: 0.42122534
• 摩尔折射率: 84.0534 cm^3
• 极化性: 32.159687 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6