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

• ChemBase编号: 486376
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)10-18-11-20(28-23-18)22(27)25-13-16-8-9-19(25)14-24(12-16)21(26)17-6-4-3-5-7-17/h3-7,11,15-16,19H,8-10,12-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: UPVDAZWKAZJQGT-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(3-isobutylisoxazol-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): 2.617552
• LogD (pH = 7.4): 2.617553
• Log P: 2.617553
• 摩尔折射率: 107.4305 cm^3
• 极化性: 40.317604 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.65
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4