(3S,4S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 480029
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ncc[nH]2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-10-3-4-12-11(2)16(26-15(12)7-10)18(23)22-8-13(14(9-22)19(24)25)17-20-5-6-21-17/h3-7,13-14H,8-9H2,1-2H3,(H,20,21)(H,24,25)/t13-,14-/m1/s1
• InChIKey: BBJGSRCZJBXXEI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(1H-imidazol-2-yl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.409178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4817816
• LogD (pH = 7.4): -0.4576035
• Log P: 0.5348661
• 摩尔折射率: 94.2534 cm^3
• 极化性: 36.493465 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.28
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 3