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

• ChemBase编号: 858396
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)OC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-11-15(12(2)26-21-11)9-23-14-5-4-13(18(23)24)7-22(8-14)16-6-17(25-3)20-10-19-16/h6,10,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: KPTWXPIYNHLAJZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(6-methoxy-4-pyrimidinyl)-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: 0
• LogD (pH = 5.5): 1.299324
• LogD (pH = 7.4): 1.3657256
• Log P: 1.3666428
• 摩尔折射率: 97.5816 cm^3
• 极化性: 35.85281 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4