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

• ChemBase编号: 838522
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc(cc1)CC)Cc1c(onc1C)C
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O2/c1-4-16-5-7-18(22-9-16)11-24-10-17-6-8-19(12-24)25(21(17)26)13-20-14(2)23-27-15(20)3/h5,7,9,17,19H,4,6,8,10-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: QCZVWJOHUCRUTQ-PKOBYXMFSA-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-ethylpyridin-2-yl)methyl]-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-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68026197
• LogD (pH = 7.4): 1.833125
• Log P: 1.9140519
• 摩尔折射率: 104.9043 cm^3
• 极化性: 39.987133 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.55
• LOG S: -1.91
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5