(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 832529
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(c(OC)ccc2)OC)C(=O)O)c(nn(c1)C)C
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H23N3O5/c1-11-13(8-21(2)20-11)18(23)22-9-14(15(10-22)19(24)25)12-6-5-7-16(26-3)17(12)27-4/h5-8,14-15H,9-10H2,1-4H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: AHTKSBAUGWGUOA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8096342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9051695
• LogD (pH = 7.4): -2.4645607
• Log P: 0.6880483
• 摩尔折射率: 109.5446 cm^3
• 极化性: 37.203045 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.34
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5