(1R,5R)-3-cyclobutanecarbonyl-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 373957
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cnc(nc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O/c1-2-18-20-8-15(9-21-18)12-22-10-14-6-7-17(22)13-23(11-14)19(24)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m1/s1
• InChIKey: XXDOXTHMVMHYKD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17313582
• LogD (pH = 7.4): 1.7228508
• Log P: 1.9791367
• 摩尔折射率: 94.6592 cm^3
• 极化性: 36.629845 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4