(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 715197
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1([C@@](C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccc(cc1)F)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H25FN2O4/c1-3-19(18(24)25)12-15(17(23)22-8-10-26-11-9-22)16(21(19)2)13-4-6-14(20)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: WQKDRIBFKCVXCU-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(morpholin-4-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.568045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7616129
• LogD (pH = 7.4): -0.7632869
• Log P: -0.7616315
• 摩尔折射率: 93.8715 cm^3
• 极化性: 36.47885 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4