(3S,4S)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 845465
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(nc(c(c1C)C(=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(c1C)C(=O)C)C
• InChI: InChI=1S/C19H22N4O4/c1-11-18(13(3)24)12(2)23(21-11)10-17(25)22-8-14(15(9-22)19(26)27)16-6-4-5-7-20-16/h4-7,14-15H,8-10H2,1-3H3,(H,26,27)/t14-,15-/m1/s1
• InChIKey: DHNDCHSARVIZTH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6182444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1481428
• LogD (pH = 7.4): -3.6223326
• Log P: -1.3381164
• 摩尔折射率: 108.3673 cm^3
• 极化性: 37.053055 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.11
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5