(1R,6S)-9-methyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 469307
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)8-12-9-15(21-17-12)16(20)19-7-6-13-4-5-14(10-19)18(13)3/h9,11,13-14H,4-8,10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DSDLEMCDZISFON-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[(3-isobutyl-5-isoxazolyl)carbonyl]-9-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): -1.1422575
• LogD (pH = 7.4): 0.63071704
• Log P: 1.5516895
• 摩尔折射率: 82.4142 cm^3
• 极化性: 31.253698 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: 0.68
• LOG S: -1.91
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3