(3S,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 851909
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H24N2O3/c1-4-5-12-7-18(8-13(12)16(20)21)9-14-11(3)15(19)10(2)6-17-14/h6,12-13H,4-5,7-9H2,1-3H3,(H,17,19)(H,20,21)/t12-,13-/m1/s1
• InChIKey: UEOUVWFPHVULPD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5490587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7627833
• LogD (pH = 7.4): -0.77123266
• Log P: -0.76038873
• 摩尔折射率: 82.7207 cm^3
• 极化性: 31.512632 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.15
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5