2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 788961
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-7-15(24-20-12)8-16(23)22-10-13-3-4-14(22)11-21(9-13)17-18-5-2-6-19-17/h2,5-7,13-14H,3-4,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ZZZXJODEEHWFQU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methyl-5-isoxazolyl)acetyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7287629
• LogD (pH = 7.4): 0.7308947
• Log P: 0.7309219
• 摩尔折射率: 89.8725 cm^3
• 极化性: 33.385864 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.62
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3