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

• ChemBase编号: 616246
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C15H23N3O2/c1-3-4-13-7-14(16-20-13)15(19)18-9-11-5-6-12(18)10-17(2)8-11/h7,11-12H,3-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: APNBBJFCTOKDNI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(5-propyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(5-propylisoxazol-3-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): -1.0627828
• LogD (pH = 7.4): 0.7110134
• Log P: 1.6054921
• 摩尔折射率: 78.146 cm^3
• 极化性: 29.419886 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: 0.53
• LOG S: -1.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3