(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 827690
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O4/c1-12-7-22(8-13(2)26-12)18(23)11-21-9-16(17(10-21)19(24)25)14-3-5-15(20)6-4-14/h3-6,12-13,16-17H,7-11H2,1-2H3,(H,24,25)/t12-,13+,16-,17+/m0/s1
• InChIKey: VNAQDGLURTZKSH-UWWPHRKUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2305443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3671783
• LogD (pH = 7.4): -1.4530073
• Log P: -1.3686289
• 摩尔折射率: 94.0103 cm^3
• 极化性: 36.480755 Å^3
• 极化表面积: 70.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 70.08 Å^2