(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 531357
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21NO4/c1-11-6-4-5-7-14(11)16-9-20(10-17(16)19(22)23)18(21)15-8-12(2)24-13(15)3/h4-8,16-17H,9-10H2,1-3H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: LPLPPFVOJNNDHR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.648845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6997694
• LogD (pH = 7.4): -0.07774686
• Log P: 2.607254
• 摩尔折射率: 90.9773 cm^3
• 极化性: 33.93427 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.24
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3