2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 568335
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: [C@]1([C@@H](CN(C1)CC(=O)N1CCCCC1)C)(C(C)C)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C15H28N2O2/c1-12(2)15(19)11-16(9-13(15)3)10-14(18)17-7-5-4-6-8-17/h12-13,19H,4-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: WASKRQPKAMRQCI-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.970863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8257103
• LogD (pH = 7.4): -0.077662654
• Log P: 1.0644237
• 摩尔折射率: 76.7394 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 43.78 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: 2.05
• LOG S: -2.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3