(3S,4S)-4-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 785367
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1nc(cc1C)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-11-8-12(2)20(18-11)7-3-4-16(21)19-9-14(13-5-6-13)15(10-19)17(22)23/h8,13-15H,3-7,9-10H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: LQUPZFDWCQSDOW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.282267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5121626
• LogD (pH = 7.4): -2.2280006
• Log P: 0.49465853
• 摩尔折射率: 97.3031 cm^3
• 极化性: 33.063473 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6