(2S,4R)-4-(dimethylamino)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 837180
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C16H24N2O4/c1-4-22-14-7-5-6-11(15(14)19)9-18-10-12(17(2)3)8-13(18)16(20)21/h5-7,12-13,19H,4,8-10H2,1-3H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: AJMAEERLCAOYME-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(3-ethoxy-2-hydroxybenzyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Log P: -1.2931765
• 摩尔折射率: 84.209 cm^3
• 极化性: 32.870617 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.2562032
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7037071
• LogD (pH = 7.4): -1.2880944

Provided by Chembridge

• Log P: 1.43
• LOG S: -4.74
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2