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

• ChemBase编号: 438640
• 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)CCn1c(ncc1)C)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCn1ccnc1C
• InChI: InChI=1S/C19H21N3O5/c1-12-20-5-7-21(12)6-4-18(23)22-9-14(15(10-22)19(24)25)13-2-3-16-17(8-13)27-11-26-16/h2-3,5,7-8,14-15H,4,6,9-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: UHJBMQQBYZGRIQ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6860373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83995795
• LogD (pH = 7.4): -1.1642177
• Log P: -0.8559354
• 摩尔折射率: 94.7102 cm^3
• 极化性: 36.773285 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5