(3S,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 564049
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C18H20N4O3/c1-21(2)16-7-6-12(9-20-16)17(23)22-10-13(14(11-22)18(24)25)15-5-3-4-8-19-15/h3-9,13-14H,10-11H2,1-2H3,(H,24,25)/t13-,14-/m1/s1
• InChIKey: OXQCAOARKADOON-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4545567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84839743
• LogD (pH = 7.4): -2.2536874
• Log P: -0.5913183
• 摩尔折射率: 93.0767 cm^3
• 极化性: 34.806976 Å^3
• 极化表面积: 86.63 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: 0.26
• LOG S: -1.91
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4