6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 741135
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n12c(=O)c(C(=O)N3C[C@@H]4N(C[C@H](C3)CC4)CC=C(C)C)c[nH]c1ncn2
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]c2n(c1=O)ncn2)C
• InChI: InChI=1S/C18H24N6O2/c1-12(2)5-6-22-8-13-3-4-14(22)10-23(9-13)16(25)15-7-19-18-20-11-21-24(18)17(15)26/h5,7,11,13-14H,3-4,6,8-10H2,1-2H3,(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: ULSZZXASTAVWTO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.959744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8657174
• LogD (pH = 7.4): -0.117851906
• Log P: 0.8552834
• 摩尔折射率: 100.9006 cm^3
• 极化性: 37.009808 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3