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

• ChemBase编号: 864239
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)CN(CCOC)C
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C17H24N2O4/c1-18(8-9-23-2)12-16(20)19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: SITCBEGGIUCMIS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.098343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0571997
• LogD (pH = 7.4): -2.371715
• Log P: -2.0626643
• 摩尔折射率: 86.9253 cm^3
• 极化性: 33.813435 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: 0.68
• LOG S: -2.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7