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

• ChemBase编号: 359446
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ncccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-13-18(14(2)27-22-13)12-24-17-7-6-15(20(24)26)10-23(11-17)19(25)9-16-5-3-4-8-21-16/h3-5,8,15,17H,6-7,9-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: KKXKRELWCIQAHV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(pyridin-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(pyridin-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2-pyridinylacetyl)-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): 0.5699233
• LogD (pH = 7.4): 0.5968462
• Log P: 0.5972013
• 摩尔折射率: 99.7928 cm^3
• 极化性: 37.94222 Å^3
• 极化表面积: 79.54 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: 0.15
• LOG S: -2.02
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4