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

• ChemBase编号: 519960
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(no1)Cl)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H19ClN2O4/c1-11-4-2-3-5-13(11)14-9-21(10-15(14)18(23)24)17(22)7-6-12-8-16(19)20-25-12/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QMAKDZOYCIZECJ-LSDHHAIUSA-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-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.397412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3115083
• LogD (pH = 7.4): -0.4445161
• Log P: 2.4454808
• 摩尔折射率: 94.1565 cm^3
• 极化性: 35.439842 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: 2.36
• LOG S: -3.86
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5