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

• ChemBase编号: 530210
• 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)c1ccncc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C18H20N4O3/c1-21(2)16-4-3-13(9-20-16)17(23)22-10-14(15(11-22)18(24)25)12-5-7-19-8-6-12/h3-9,14-15H,10-11H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: OUGCHOIGBMSBDJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5074847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8332106
• LogD (pH = 7.4): -2.2971308
• Log P: -0.68687457
• 摩尔折射率: 93.5516 cm^3
• 极化性: 34.80621 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