(1R,5R)-6-benzyl-3-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 745506
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-18(9-20-24-14)19(23)22-12-16-7-8-17(13-22)21(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: UXJWIQQAXYBXTC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(5-methylisoxazol-4-yl)carbonyl]-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): -0.5295292
• LogD (pH = 7.4): 1.2386485
• Log P: 1.9770238
• 摩尔折射率: 94.0056 cm^3
• 极化性: 35.308346 Å^3
• 极化表面积: 49.58 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: 0.95
• LOG S: -2.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3