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

• ChemBase编号: 748983
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncccn1
• InChI: InChI=1S/C17H21N5O2/c1-11-15(12(2)24-20-11)10-22-14-5-4-13(16(22)23)8-21(9-14)17-18-6-3-7-19-17/h3,6-7,13-14H,4-5,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: QBNOFCUTLLCYGM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrimidin-2-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-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-pyrimidin-2-yl-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): 1.0120106
• LogD (pH = 7.4): 1.0141577
• Log P: 1.0141851
• 摩尔折射率: 90.4374 cm^3
• 极化性: 33.309864 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: 1.27
• LOG S: -2.67
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3