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

• ChemBase编号: 543163
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(nn(c1C)CCC(=O)N1[C@@H](C[C@H](C1)N(C)C)C(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1nc(c(c1C)C(=O)C)C)N(C)C
• InChI: InChI=1S/C17H26N4O4/c1-10-16(12(3)22)11(2)21(18-10)7-6-15(23)20-9-13(19(4)5)8-14(20)17(24)25/h13-14H,6-9H2,1-5H3,(H,24,25)/t13-,14+/m1/s1
• InChIKey: KQAOQJGPAKHYEM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4133027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4316423
• LogD (pH = 7.4): -3.4402463
• Log P: -3.4298394
• 摩尔折射率: 103.9206 cm^3
• 极化性: 35.413345 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.96
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6