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

• ChemBase编号: 763827
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)c1ccncc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ccncc1
• InChI: InChI=1S/C18H22N4O2/c1-12-17(13(2)24-20-12)11-22-16-4-3-14(18(22)23)9-21(10-16)15-5-7-19-8-6-15/h5-8,14,16H,3-4,9-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DFGYXYBFGUPDNE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-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-(pyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(4-pyridinyl)-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): 0.05825224
• LogD (pH = 7.4): 0.20602879
• Log P: 1.041237
• 摩尔折射率: 91.6702 cm^3
• 极化性: 34.168495 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3