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

• ChemBase编号: 391921
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)c2nn(cc2)CC)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-4-22-9-8-15(20-22)18(23)21-10-13(14(11-21)19(24)25)12-6-5-7-16(26-2)17(12)27-3/h5-9,13-14H,4,10-11H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: YBVMOOINOLQNPC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.701763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38758284
• LogD (pH = 7.4): -1.8951712
• Log P: 1.4096403
• 摩尔折射率: 109.3297 cm^3
• 极化性: 37.28329 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6