(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 747530
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1cncc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCCn1ccnc1
• InChI: InChI=1S/C19H21N3O5/c23-18(2-1-6-21-7-5-20-11-21)22-9-14(15(10-22)19(24)25)13-3-4-16-17(8-13)27-12-26-16/h3-5,7-8,11,14-15H,1-2,6,9-10,12H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: YKXYUVCSVCFGAW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8160257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2034268
• LogD (pH = 7.4): -0.89000964
• Log P: -0.17679116
• 摩尔折射率: 95.0245 cm^3
• 极化性: 36.847275 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6