(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 313625
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1nc(on1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O5/c1-11(2)5-18-20-17(21-27-18)9-22-7-13(14(8-22)19(23)24)12-3-4-15-16(6-12)26-10-25-15/h3-4,6,11,13-14H,5,7-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: JHMMIBNBYGBZAE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0362015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.007252913
• LogD (pH = 7.4): -0.41916394
• Log P: 0.013819617
• 摩尔折射率: 96.9051 cm^3
• 极化性: 37.22096 Å^3
• 极化表面积: 97.92 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: 8
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.34
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6