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

• ChemBase编号: 488437
• 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)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-9-18(24-20-14)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: ZGABEJMWZIPMPJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-methylisoxazol-5-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): -0.61631155
• LogD (pH = 7.4): 1.1451578
• Log P: 1.8288338
• 摩尔折射率: 93.3249 cm^3
• 极化性: 35.30936 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: 0.75
• LOG S: -2.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3