(2S,4R)-4-(dimethylamino)-1-[(2-hydroxy-6-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 441796
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1C[C@@H](C[C@H]1C(=O)O)N(C)C)O
• InChI: InChI=1S/C15H22N2O4/c1-16(2)10-7-12(15(19)20)17(8-10)9-11-13(18)5-4-6-14(11)21-3/h4-6,10,12,18H,7-9H2,1-3H3,(H,19,20)/t10-,12+/m1/s1
• InChIKey: FUYPEWMNBAYUPZ-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(2-hydroxy-6-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(2-hydroxy-6-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(2-hydroxy-6-methoxybenzyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.343135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0306249
• LogD (pH = 7.4): -1.6702589
• Log P: -1.6584837
• 摩尔折射率: 79.4604 cm^3
• 极化性: 31.033092 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 1.15
• LOG S: -3.82
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5