(1S,6R)-9-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 389275
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc(=O)cc1C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C15H18N2O4/c1-8-5-13(19)21-9(2)14(8)15(20)17-10-3-4-11(17)7-16-12(18)6-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m1/s1
• InChIKey: WQLQZUDMLSVGQF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2,4-dimethyl-6-oxopyran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.247082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24754655
• LogD (pH = 7.4): -0.24754405
• Log P: -0.24754396
• 摩尔折射率: 76.2267 cm^3
• 极化性: 28.937426 Å^3
• 极化表面积: 75.71 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: 1
• Log P: -0.3
• LOG S: -2.37
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 1