(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 614518
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N3O4/c1-26-12-5-2-4-11(8-12)14-9-22(10-15(14)19(24)25)18(23)17-13-6-3-7-16(13)20-21-17/h2,4-5,8,14-15H,3,6-7,9-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: XEIQFKTWVFEANE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9340363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2854779
• LogD (pH = 7.4): -1.3371884
• Log P: 1.8586067
• 摩尔折射率: 95.8146 cm^3
• 极化性: 35.77923 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.53
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4