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

• ChemBase编号: 854684
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c([nH]nc1C)C)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O3/c1-11-13(12(2)21-20-11)6-7-17(23)22-9-14(15(10-22)18(24)25)16-5-3-4-8-19-16/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,20,21)(H,24,25)/t14-,15-/m1/s1
• InChIKey: JOQACIKKLYZIEW-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7667036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2131237
• LogD (pH = 7.4): -2.6931553
• Log P: -0.47950664
• 摩尔折射率: 92.5725 cm^3
• 极化性: 35.117073 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.23
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5