(3S,4R)-4-(3-fluorophenyl)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 451618
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(CCOC)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)C
• InChI: InChI=1S/C17H23FN2O4/c1-19(6-7-24-2)11-16(21)20-9-14(15(10-20)17(22)23)12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ILCYJEILCLRWLB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[N-(2-methoxyethyl)-N-methylglycyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9599624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.946619
• LogD (pH = 7.4): -2.259709
• Log P: -1.9546894
• 摩尔折射率: 87.1417 cm^3
• 极化性: 33.53573 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7