(3S,4R)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 656878
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(nc(o1)C)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H20N2O5/c1-10-16(25-11(2)19-10)17(21)20-8-14(15(9-20)18(22)23)12-5-4-6-13(7-12)24-3/h4-7,14-15H,8-9H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: XIWNWRCGYUVVDZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2654605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74384725
• LogD (pH = 7.4): -2.4747665
• Log P: 0.51312065
• 摩尔折射率: 89.2056 cm^3
• 极化性: 33.87405 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.93
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4