2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 393988
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO5/c1-12-8-19(10-18(12,21)13-3-2-4-13)17(20)9-22-14-5-6-15-16(7-14)24-11-23-15/h5-7,12-13,21H,2-4,8-11H2,1H3/t12-,18+/m1/s1
• InChIKey: BDMVRSNBTUERMZ-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4435389
• LogD (pH = 7.4): 1.4435388
• Log P: 1.4435389
• 摩尔折射率: 85.6962 cm^3
• 极化性: 34.142693 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4