(3S,4R)-4-phenyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 523843
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H19N3O4/c24-19(18-8-7-15(27-18)11-23-10-4-9-21-23)22-12-16(17(13-22)20(25)26)14-5-2-1-3-6-14/h1-10,16-17H,11-13H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: YARHOKDSLZCJRV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3322964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49089184
• LogD (pH = 7.4): -1.2535201
• Log P: 1.6870455
• 摩尔折射率: 108.9077 cm^3
• 极化性: 36.8296 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5