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

• ChemBase编号: 484547
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1onc(c1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C15H25N3O2/c1-12-7-15(20-16-12)11-17-8-13-3-4-14(10-17)18(9-13)5-6-19-2/h7,13-14H,3-6,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HMCZFVOIXQDBKX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(3-methylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.52377
• LogD (pH = 7.4): -0.8225588
• Log P: 0.7007895
• 摩尔折射率: 79.4267 cm^3
• 极化性: 30.61759 Å^3

Provided by Chembridge

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -0.36