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

• ChemBase编号: 673552
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cn(nc1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-13-5-3-4-6-15(13)16-11-22(12-17(16)19(24)25)18(23)8-7-14-9-20-21(2)10-14/h3-6,9-10,16-17H,7-8,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: BMLNPVAFSWXZOV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2012944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5991854
• LogD (pH = 7.4): -1.1147175
• Log P: 1.92048
• 摩尔折射率: 105.7203 cm^3
• 极化性: 35.992256 Å^3
• 极化表面积: 75.43 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: 1.85
• LOG S: -3.27
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5