2-methyl-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 425654
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)6-7-21-9-14-4-5-15(21)11-22(10-14)18(24)16-8-19-13(3)20-17(16)23/h6,8,14-15H,4-5,7,9-11H2,1-3H3,(H,19,20,23)/t14-,15-/m1/s1
• InChIKey: XSUBSUFQEUSNQA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.129024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3845222
• LogD (pH = 7.4): -0.6433144
• Log P: 0.1318946
• 摩尔折射率: 94.0293 cm^3
• 极化性: 35.88857 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.34
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3