(1R,6S)-N-(dimethyl-1,2-oxazol-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 719312
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(onc1C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C14H22N4O2/c1-9-13(10(2)20-16-9)15-14(19)18-7-6-11-4-5-12(8-18)17(11)3/h11-12H,4-8H2,1-3H3,(H,15,19)/t11-,12+/m0/s1
• InChIKey: BWSGPJIZIMMINF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-(dimethyl-1,2-oxazol-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-(dimethyl-1,2-oxazol-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-(3,5-dimethylisoxazol-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.717036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6267583
• LogD (pH = 7.4): -0.94730943
• Log P: 0.35397476
• 摩尔折射率: 78.3712 cm^3
• 极化性: 28.85007 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.56
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 1