2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 379497
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1onc(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-13-8-17(24-19-13)9-18(22)21-11-14-2-3-16(21)12-20(10-14)15-4-6-23-7-5-15/h8,14-16H,2-7,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: GXNKQUHMJNIIDR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methyl-5-isoxazolyl)acetyl]-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): -3.3081732
• LogD (pH = 7.4): -1.9396752
• Log P: 0.04571214
• 摩尔折射率: 91.2392 cm^3
• 极化性: 35.12131 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: 2.31
• LOG S: -3.6
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3