(1S,6R)-9-[3-(1,2-oxazinan-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 842340
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCN1OCCCC1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H23N3O3/c18-13-9-11-3-4-12(10-15-13)17(11)14(19)5-7-16-6-1-2-8-20-16/h11-12H,1-10H2,(H,15,18)/t11-,12+/m1/s1
• InChIKey: FWQJPRGUGHHVSV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(1,2-oxazinan-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(1,2-oxazinan-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(1,2-oxazinan-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.373888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.950468
• LogD (pH = 7.4): -0.95003194
• Log P: -0.95002633
• 摩尔折射率: 73.2962 cm^3
• 极化性: 29.011559 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3