2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 701679
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(C(=O)CN2[C@@H](CCC[C@@H]2C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1CC(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C15H28N2O2/c1-11-8-16(10-15(11,4)19)14(18)9-17-12(2)6-5-7-13(17)3/h11-13,19H,5-10H2,1-4H3/t11-,12-,13+,15+/m1/s1
• InChIKey: WKJQJPAZXSWJIL-CXTNEJHOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.570859
• LogD (pH = 7.4): 0.20213561
• Log P: 1.0100785
• 摩尔折射率: 76.5814 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2