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

• ChemBase编号: 336849
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-3-21-10-13(8-19-21)9-20-11-15(16(12-20)18(22)23)14-6-4-5-7-17(14)24-2/h4-8,10,15-16H,3,9,11-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JZOBWBXLCDICJL-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-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1060703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9062742
• LogD (pH = 7.4): -0.91442925
• Log P: -0.90554684
• 摩尔折射率: 102.9094 cm^3
• 极化性: 35.211044 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.92
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6