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

• ChemBase编号: 389533
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccn3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1ncccn1
• InChI: InChI=1S/C16H22N4O/c21-15-13-5-6-14(20(15)9-12-3-1-4-12)11-19(10-13)16-17-7-2-8-18-16/h2,7-8,12-14H,1,3-6,9-11H2/t13-,14+/m0/s1
• InChIKey: SMMULNHZOSZARR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(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): 1.8172486
• LogD (pH = 7.4): 1.819354
• Log P: 1.819381
• 摩尔折射率: 81.1846 cm^3
• 极化性: 30.806114 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: 2.25
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3