(3S,4S)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 749504
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H20N4O4/c1-11-7-16(23)22(20-12(11)2)10-17(24)21-8-13(14(9-21)18(25)26)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1
• InChIKey: ZUAJISFHJZPGNX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6482248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0285552
• LogD (pH = 7.4): -3.5512838
• Log P: -1.2256057
• 摩尔折射率: 92.9531 cm^3
• 极化性: 35.40345 Å^3
• 极化表面积: 103.17 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: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.15
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4