(1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 328321
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(=O)N([C@H]2CN(c3nc(c(cn3)C(=O)C)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-4-7-21-14-6-5-13(16(21)23)9-20(10-14)17-18-8-15(12(3)22)11(2)19-17/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BNNQIDRZNNWWMH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.753198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1613103
• LogD (pH = 7.4): 1.162567
• Log P: 1.1625831
• 摩尔折射率: 88.9085 cm^3
• 极化性: 33.36861 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4