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

• ChemBase编号: 641845
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cn(nc1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-20-10-13(8-18-20)9-19-11-15(16(12-19)17(21)22)14-6-4-3-5-7-14/h3-8,10,15-16H,2,9,11-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: JPIVPUZWUWTXIG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.261012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74956596
• LogD (pH = 7.4): -0.7520013
• Log P: -0.74827117
• 摩尔折射率: 96.4462 cm^3
• 极化性: 32.68546 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: 1.54
• LOG S: -4.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5