(3S,4R)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 795342
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1cccnc1)C(=O)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O4/c24-17(11-23-18(25)13-5-1-2-6-16(13)21-23)22-9-14(15(10-22)19(26)27)12-4-3-7-20-8-12/h1-8,14-15,21H,9-11H2,(H,26,27)/t14-,15+/m0/s1
• InChIKey: UQWILZDLNXWJJU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6103754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6194441
• LogD (pH = 7.4): -2.1710656
• Log P: 0.008593488
• 摩尔折射率: 97.3925 cm^3
• 极化性: 36.21858 Å^3
• 极化表面积: 102.84 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: 2
• Log P: 0.51
• LOG S: -1.01
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4