4-(benzyloxy)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]butan-1-one

• ChemBase编号: 374341
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCCOCc1ccccc1
• InChI: InChI=1S/C20H29NO3/c1-16-13-21(15-20(16,23)18-9-5-10-18)19(22)11-6-12-24-14-17-7-3-2-4-8-17/h2-4,7-8,16,18,23H,5-6,9-15H2,1H3/t16-,20+/m1/s1
• InChIKey: PPHARWIWPMCDQI-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(benzyloxy)butanoyl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3794272
• LogD (pH = 7.4): 2.3794272
• Log P: 2.3794274
• 摩尔折射率: 94.4876 cm^3
• 极化性: 37.16686 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7