(1R,6S)-9-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 765923
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(cc(o1)CN1C[C@@H]2N([C@H](CC1)CC2)C)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-20-15-7-8-16(20)12-21(10-9-15)13-17-11-18(19-22-17)14-5-3-2-4-6-14/h2-6,11,15-16H,7-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: MEMPNMCNMZDFJT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(3-phenylisoxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8319055
• LogD (pH = 7.4): 0.7079733
• Log P: 2.6646757
• 摩尔折射率: 88.4813 cm^3
• 极化性: 35.468796 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 1.55
• LOG S: -1.69
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3