(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 656314
• 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)CCn1nc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccn(n1)CCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-10-4-5-17(15-10)7-6-16-8-12(11-2-3-11)13(9-16)14(18)19/h4-5,11-13H,2-3,6-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: KEBCLEIKBLEAQX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(3-methylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.348053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7648578
• LogD (pH = 7.4): -1.7636025
• Log P: -1.7628251
• 摩尔折射率: 83.0179 cm^3
• 极化性: 27.8306 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: 1.5
• LOG S: -4.47
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5