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

• ChemBase编号: 698692
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO4/c1-13-10-20(11-19(13,22)15-3-2-4-15)18(21)8-6-14-5-7-16-17(9-14)24-12-23-16/h5,7,9,13,15,22H,2-4,6,8,10-12H2,1H3/t13-,19+/m1/s1
• InChIKey: CDDQCQDQIYMBMJ-YJYMSZOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.2055435
• LogD (pH = 7.4): 2.2055438
• Log P: 2.2055438
• 摩尔折射率: 89.057 cm^3
• 极化性: 35.273434 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.934473
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.64
• LOG S: -3.87
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4