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

• ChemBase编号: 363281
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)CCn1nccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H23N3O5/c1-26-16-6-3-5-13(18(16)27-2)14-11-21(12-15(14)19(24)25)17(23)7-10-22-9-4-8-20-22/h3-6,8-9,14-15H,7,10-12H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: CKAGGUYNZPVLDG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8293152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9592158
• LogD (pH = 7.4): -2.528946
• Log P: 0.6196791
• 摩尔折射率: 108.4809 cm^3
• 极化性: 37.558758 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7