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

• ChemBase编号: 529965
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)OC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-23-16-7-15(18-11-19-16)20-9-13-5-6-14(10-20)21(17(13)22)8-12-3-2-4-12/h7,11-14H,2-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: XOYWHNQKNZCMRO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(6-methoxy-4-pyrimidinyl)-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): 2.1045616
• LogD (pH = 7.4): 2.170922
• Log P: 2.1718388
• 摩尔折射率: 88.3288 cm^3
• 极化性: 33.337402 Å^3
• 极化表面积: 58.56 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: 1.87
• LOG S: -3.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4