(2S,4R)-4-(dimethylamino)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 582560
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C19H24N2O3/c1-13-8-9-18(24-13)16-7-5-4-6-14(16)11-21-12-15(20(2)3)10-17(21)19(22)23/h4-9,15,17H,10-12H2,1-3H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: VNPPQTLHLDMCQR-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[2-(5-methyl-2-furyl)benzyl]-L-proline

理论计算性质

JChem

• Acid pKa: 2.0811357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6821154
• LogD (pH = 7.4): -0.26129025
• Log P: -0.25686848
• 摩尔折射率: 93.6931 cm^3
• 极化性: 37.476925 Å^3
• 极化表面积: 56.92 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: 2.74
• LOG S: -6.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5