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

• ChemBase编号: 572923
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3CC)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-5-15-8-21-14(4)22-19(15)24-9-16-6-7-17(10-24)25(20(16)26)11-18-12(2)23-27-13(18)3/h8,16-17H,5-7,9-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: FHWUAIPYWLCJIB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-2-methylpyrimidin-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-(5-ethyl-2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(5-ethyl-2-methyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9684743
• LogD (pH = 7.4): 2.6010578
• Log P: 2.6202357
• 摩尔折射率: 105.0715 cm^3
• 极化性: 38.65818 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4