(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 394715
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2onc(c2)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-11-5-3-4-6-14(11)15-9-20(10-16(15)18(22)23)17(21)8-13-7-12(2)19-24-13/h3-7,15-16H,8-10H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: YOTBUWYQVJMERT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.383824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3173342
• LogD (pH = 7.4): -1.4365326
• Log P: 1.4639679
• 摩尔折射率: 88.1269 cm^3
• 极化性: 33.355576 Å^3
• 极化表面积: 83.64 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: 1.71
• LOG S: -3.06
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4