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

• ChemBase编号: 374236
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO4/c1-12-9-19(10-18(12,21)14-3-2-4-14)17(20)8-13-5-6-15-16(7-13)23-11-22-15/h5-7,12,14,21H,2-4,8-11H2,1H3/t12-,18+/m1/s1
• InChIKey: SOZNHXKKCCNROL-XIKOKIGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7609751
• LogD (pH = 7.4): 1.760975
• Log P: 1.7609751
• 摩尔折射率: 84.456 cm^3
• 极化性: 33.435688 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3