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

• ChemBase编号: 727592
• 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](c2c(C)cccc2)CN(C1)Cc1cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-12-5-3-4-6-14(12)15-10-20(11-16(15)17(21)22)9-13-7-18-19(2)8-13/h3-8,15-16H,9-11H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: BLRLBYQYBAYLFW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4439876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5939348
• LogD (pH = 7.4): -0.59403324
• Log P: -0.59186697
• 摩尔折射率: 96.7388 cm^3
• 极化性: 32.608864 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.71
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4