(1R,5S)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 620297
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(c(onc1C)C)CN1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C14H23N3O/c1-10-14(11(2)18-15-10)9-17-7-12-4-5-13(8-17)16(3)6-12/h12-13H,4-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: HAEBUYBPNKZJDO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-methyl-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): -3.4155228
• LogD (pH = 7.4): -1.071697
• Log P: 1.0273252
• 摩尔折射率: 73.6554 cm^3
• 极化性: 28.000233 Å^3
• 极化表面积: 32.51 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: 0.87
• LOG S: -0.75
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 2