(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 345350
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1nc2n(c1)cccn2
• InChI: InChI=1S/C20H24N6O2/c1-13-17(14(2)28-23-13)11-24-8-15-4-5-16(10-24)26(9-15)19(27)18-12-25-7-3-6-21-20(25)22-18/h3,6-7,12,15-16H,4-5,8-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: OUEJXEUERSNTKH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8012886
• LogD (pH = 7.4): -0.11216509
• Log P: 0.32829338
• 摩尔折射率: 106.9567 cm^3
• 极化性: 39.188538 Å^3
• 极化表面积: 79.77 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: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.29
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 3