(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(ethylamino)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 459559
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)NCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N6O2/c1-4-20-17-7-8-21-19(22-17)24-9-14-5-6-15(10-24)25(18(14)26)11-16-12(2)23-27-13(16)3/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: IWOPBBXMWBZNQW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(ethylamino)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(ethylamino)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[4-(ethylamino)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22980073
• LogD (pH = 7.4): 1.2926476
• Log P: 1.4382287
• 摩尔折射率: 105.6933 cm^3
• 极化性: 38.12715 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5