2-(benzyloxy)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 389852
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)COCc1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-13-9-18(12-17(13,20)15-7-8-15)16(19)11-21-10-14-5-3-2-4-6-14/h2-6,13,15,20H,7-12H2,1H3/t13-,17+/m1/s1
• InChIKey: JWGZRYBQVVDBEA-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4091848
• LogD (pH = 7.4): 1.4091847
• Log P: 1.4091848
• 摩尔折射率: 80.4322 cm^3
• 极化性: 31.644588 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5