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

• ChemBase编号: 414992
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H25NO3/c1-13-10-19(12-18(13,22)16-3-2-4-16)17(21)9-14-5-7-15(11-20)8-6-14/h5-8,13,16,20,22H,2-4,9-12H2,1H3/t13-,18+/m1/s1
• InChIKey: CKZQXMAXAVNWJJ-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3703918
• LogD (pH = 7.4): 1.3703917
• Log P: 1.370392
• 摩尔折射率: 85.505 cm^3
• 极化性: 33.40851 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.34
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4