1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 379392
• 分子式: C13H23NO2
• 平均质量: 225.32722
• 单一同位素质量: 225.17287898
• SMILES: N1(C(=O)C=C(C)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC(=CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C13H23NO2/c1-9(2)6-12(15)14-7-11(5)13(16,8-14)10(3)4/h6,10-11,16H,7-8H2,1-5H3/t11-,13-/m1/s1
• InChIKey: SWFWLXUDLLXGIM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(3-methyl-2-butenoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7088472
• LogD (pH = 7.4): 1.7088482
• Log P: 1.7088484
• 摩尔折射率: 65.7716 cm^3
• 极化性: 25.529337 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.09
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2