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

• ChemBase编号: 788400
• 分子式: C14H17ClN2O4
• 平均质量: 312.74878
• 单一同位素质量: 312.08768471
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(no1)Cl)C1CC1)C(=O)O
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H17ClN2O4/c15-12-5-9(21-16-12)3-4-13(18)17-6-10(8-1-2-8)11(7-17)14(19)20/h5,8,10-11H,1-4,6-7H2,(H,19,20)/t10-,11+/m0/s1
• InChIKey: KPHBSXARIFTJKN-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1875105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2643978
• LogD (pH = 7.4): -1.9757999
• Log P: 1.0661173
• 摩尔折射率: 76.3677 cm^3
• 极化性: 28.972603 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.22
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5