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

• ChemBase编号: 837972
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Nc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N6O2/c1-10-14(11(2)25-21-10)8-23-13-4-3-12(17(23)24)6-22(7-13)16-5-15(18)19-9-20-16/h5,9,12-13H,3-4,6-8H2,1-2H3,(H2,18,19,20)/t12-,13+/m0/s1
• InChIKey: BGKGDOBSRMFTNO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-amino-4-pyrimidinyl)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): -0.8305878
• LogD (pH = 7.4): 0.48606107
• Log P: 0.6953882
• 摩尔折射率: 95.8188 cm^3
• 极化性: 34.459717 Å^3
• 极化表面积: 101.38 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: 1
• Log P: 0.15
• LOG S: -3.13
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3