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

• ChemBase编号: 475305
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)Cc2cnccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1cccnc1
• InChI: InChI=1S/C16H22N2O2/c1-12-10-18(11-16(12,20)14-5-2-6-14)15(19)8-13-4-3-7-17-9-13/h3-4,7,9,12,14,20H,2,5-6,8,10-11H2,1H3/t12-,16+/m1/s1
• InChIKey: JVRFWZGRKAZWRJ-WBMJQRKESA-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(3-pyridinylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8390352
• LogD (pH = 7.4): 0.91892225
• Log P: 0.9200693
• 摩尔折射率: 76.5322 cm^3
• 极化性: 30.054848 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3