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

• ChemBase编号: 773419
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O/c1-12-7-8-18-17(19-12)20-10-14-5-6-15(11-20)21(16(14)22)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: KQNDOJRIIXLUPS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-methyl-2-pyrimidinyl)-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): 1.9335251
• LogD (pH = 7.4): 1.9505298
• Log P: 1.9507512
• 摩尔折射率: 85.7761 cm^3
• 极化性: 32.56776 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3