(1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 330397
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C1(=O)N([C@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H24N4O/c1-2-7-21-14-6-5-13(17(21)22)9-20(10-14)16-8-15(12-3-4-12)18-11-19-16/h8,11-14H,2-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: WZIBZYCQSYEXNK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-cyclopropylpyrimidin-4-yl)-6-propyl-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): 1.989915
• LogD (pH = 7.4): 2.2946646
• Log P: 2.3004034
• 摩尔折射率: 86.2724 cm^3
• 极化性: 32.56223 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4