(2S,4R)-4-(dimethylamino)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 698366
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1ccc(o1)Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O5/c1-19(2)12-10-14(18(22)23)20(11-12)17(21)15-8-9-16(25-15)24-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,22,23)/t12-,14+/m1/s1
• InChIKey: OCWUWTAPRDQXCY-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(5-phenoxy-2-furoyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.227298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1545179
• LogD (pH = 7.4): -1.1643214
• Log P: -1.1535352
• 摩尔折射率: 89.2304 cm^3
• 极化性: 34.62187 Å^3
• 极化表面积: 83.22 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5