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

• ChemBase编号: 398386
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1([C@H]2CN(Cc3onc(c3)CC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-18-10-20(24-21-18)15-22-11-17-8-9-19(14-22)23(13-17)12-16-6-4-3-5-7-16/h3-7,10,17,19H,2,8-9,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: QMSGQGCZENBDBR-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(3-ethylisoxazol-5-yl)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): -0.17670555
• LogD (pH = 7.4): 1.9407465
• Log P: 3.172774
• 摩尔折射率: 97.6227 cm^3
• 极化性: 37.68218 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.63
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5