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

• ChemBase编号: 623595
• 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[C@@H](C2)CC3)C2CCOCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(20-12-23-28-21(20)17-4-2-1-3-5-17)25-14-16-6-7-19(25)15-24(13-16)18-8-10-27-11-9-18/h1-5,12,16,18-19H,6-11,13-15H2/t16-,19+/m0/s1
• InChIKey: RXBVJLBDQZXISK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-phenylisoxazol-4-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): -1.6408945
• LogD (pH = 7.4): -0.06844436
• Log P: 1.581402
• 摩尔折射率: 107.7325 cm^3
• 极化性: 42.23763 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.08
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3