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

• ChemBase编号: 862730
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)COCc1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-14-10-19(13-18(14,21)16-8-5-9-16)17(20)12-22-11-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1
• InChIKey: SJUUSXSWPZLAJO-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8537534
• LogD (pH = 7.4): 1.8537533
• Log P: 1.8537534
• 摩尔折射率: 85.0332 cm^3
• 极化性: 33.48473 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: 2.61
• LOG S: -3.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5