1-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 428416
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CN1CCCCC1=O
• InChI: InChI=1S/C16H26N2O3/c1-12-9-18(11-16(12,21)13-5-4-6-13)15(20)10-17-8-3-2-7-14(17)19/h12-13,21H,2-11H2,1H3/t12-,16+/m1/s1
• InChIKey: HXUGCKMKOLGIHD-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.934402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.093366295
• LogD (pH = 7.4): 0.0933662
• Log P: 0.093366325
• 摩尔折射率: 79.1637 cm^3
• 极化性: 31.078163 Å^3
• 极化表面积: 60.85 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: 0.65
• LOG S: -1.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3