(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 746121
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)9-16-10-19(26-21-16)20(24)23-12-15-3-4-18(23)13-22(11-15)17-5-7-25-8-6-17/h10,14-15,17-18H,3-9,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: AWDOHUJXCWGEAZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutylisoxazol-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6566286
• LogD (pH = 7.4): -0.024384577
• Log P: 1.4976704
• 摩尔折射率: 100.9643 cm^3
• 极化性: 38.59204 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4