(3S,4R)-1-[(5-methylfuran-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 852672
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1oc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H21NO3/c1-12-5-3-4-6-15(12)16-10-19(11-17(16)18(20)21)9-14-8-7-13(2)22-14/h3-8,16-17H,9-11H2,1-2H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: YPMFKOIDVYHRGL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-methylfuran-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-methylfuran-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-methyl-2-furyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9266949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23224016
• LogD (pH = 7.4): 0.23995522
• Log P: 0.24078001
• 摩尔折射率: 85.376 cm^3
• 极化性: 32.669342 Å^3
• 极化表面积: 53.68 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.13
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4