(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 670722
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-3-22-9-13(11(2)20-22)18(23)21-7-14(15(8-21)19(24)25)12-4-5-16-17(6-12)27-10-26-16/h4-6,9,14-15H,3,7-8,10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: RYHDVTVOUCJNAM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5867262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8308096
• LogD (pH = 7.4): -2.2595618
• Log P: 0.9455772
• 摩尔折射率: 107.1337 cm^3
• 极化性: 36.48739 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4