(3S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 578228
• 分子式: C18H19ClN2O5
• 平均质量: 378.80686
• 单一同位素质量: 378.0982494
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(no1)Cl)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O5/c1-25-15-5-3-2-4-12(15)13-9-21(10-14(13)18(23)24)17(22)7-6-11-8-16(19)20-26-11/h2-5,8,13-14H,6-7,9-10H2,1H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: KFXOEGXIQAZECS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.193982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45000425
• LogD (pH = 7.4): -1.263155
• Log P: 1.7743882
• 摩尔折射率: 95.5785 cm^3
• 极化性: 36.236843 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.51
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6