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

• ChemBase编号: 351981
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c1-12-8-16(18-23-12)17(21)20-10-13-2-3-15(20)11-19(9-13)14-4-6-22-7-5-14/h8,13-15H,2-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: QMUDSGIZGVSGMH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methylisoxazol-3-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): -2.6316056
• LogD (pH = 7.4): -1.0685694
• Log P: 0.59958714
• 摩尔折射率: 87.4965 cm^3
• 极化性: 33.090862 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2