(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 685701
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C19H28N2O3/c1-13-9-18(14(2)24-13)19(22)21-11-15-3-4-17(21)12-20(10-15)16-5-7-23-8-6-16/h9,15-17H,3-8,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QHEFUMIBNYRHNI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0949595
• LogD (pH = 7.4): -0.5980622
• Log P: 1.1889982
• 摩尔折射率: 94.0896 cm^3
• 极化性: 35.70502 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.8
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 2