(3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 623891
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(n(nc1C)C)C)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H23N5O3/c1-10-12(11(2)21(3)20-10)4-5-15(23)22-8-13(14(9-22)17(24)25)16-18-6-7-19-16/h6-7,13-14H,4-5,8-9H2,1-3H3,(H,18,19)(H,24,25)/t13-,14-/m1/s1
• InChIKey: KGSSTZIAEPEXBU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8052158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5141058
• LogD (pH = 7.4): -2.4387033
• Log P: -1.4810902
• 摩尔折射率: 102.7494 cm^3
• 极化性: 34.628273 Å^3
• 极化表面积: 104.11 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: -0.03
• LOG S: -3.0
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5