(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 415427
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-14-5-6-15(2)20(9-14)22(26)25-11-18-7-8-19(25)12-24(10-18)13-21-16(3)23-27-17(21)4/h5-6,9,18-19H,7-8,10-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: WJDRRXDXMBHHNF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethylbenzoyl)-3-[(3,5-dimethyl-4-isoxazolyl)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): 0.87600034
• LogD (pH = 7.4): 2.6025143
• Log P: 3.1352367
• 摩尔折射率: 108.6795 cm^3
• 极化性: 40.58884 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: 2.33
• LOG S: -3.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3