(1S,5R)-3-cyclobutanecarbonyl-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 825820
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cncnc1C)C1CCC1
• InChI: InChI=1S/C18H24N4O2/c1-12-16(7-19-11-20-12)18(24)22-9-13-5-6-15(22)10-21(8-13)17(23)14-3-2-4-14/h7,11,13-15H,2-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: SWUKGNTXOFOFFF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(4-methyl-5-pyrimidinyl)carbonyl]-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): 0.3475395
• LogD (pH = 7.4): 0.3475627
• Log P: 0.347563
• 摩尔折射率: 90.3285 cm^3
• 极化性: 34.289837 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.84
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2