(1R,5S)-6-methyl-3-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 479314
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H18N2O4/c1-9-5-12(18)6-13(21-9)15(20)17-7-10-3-4-11(8-17)16(2)14(10)19/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: XLLVQIPNXLZCBO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-(6-methyl-4-oxopyran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18104275
• LogD (pH = 7.4): -0.18104197
• Log P: -0.18104197
• 摩尔折射率: 78.2202 cm^3
• 极化性: 28.937426 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.83
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1