(2S,4R)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 566664
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1oc2c(c1C)cc(cc2)C)N(C)C
• InChI: InChI=1S/C18H24N2O3/c1-11-5-6-16-14(7-11)12(2)17(23-16)10-20-9-13(19(3)4)8-15(20)18(21)22/h5-7,13,15H,8-10H2,1-4H3,(H,21,22)/t13-,15+/m1/s1
• InChIKey: ORPNFYINTFIZSX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 4.9930897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15678853
• LogD (pH = 7.4): -0.05379464
• Log P: -0.05460811
• 摩尔折射率: 89.8173 cm^3
• 极化性: 35.796207 Å^3
• 极化表面积: 56.92 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.78
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4