(3S,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 730710
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nn(cc1)CC)C(=O)O
• Canonical SMILES: CCn1ccc(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-2-17-6-5-11(15-17)7-16-8-12(10-3-4-10)13(9-16)14(18)19/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: ZOUVKZHFMFWBKB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(1-ethylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2114146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5303919
• LogD (pH = 7.4): -1.552959
• Log P: -1.529824
• 摩尔折射率: 83.1764 cm^3
• 极化性: 27.905787 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.82
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5