2-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 640691
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)cc(o1)C)C
• InChI: InChI=1S/C16H22N2O3/c1-10-6-13(19)7-14(21-10)16(20)18-8-11-4-5-12(9-18)15(11)17(2)3/h6-7,11-12,15H,4-5,8-9H2,1-3H3/t11-,12+,15+
• InChIKey: LFSVMJYZVOVZHA-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Log P: 0.5830156
• 摩尔折射率: 83.1572 cm^3
• 极化性: 31.039816 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.754488
• LogD (pH = 7.4): -1.3500874

Provided by Chembridge

• Log P: 0.11
• LOG S: -2.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0