6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 333549
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n12c(=O)c(C(=O)N3[C@H]4CN(C[C@@H](C3)CC4)Cc3ncccc3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H21N7O2/c27-17(16-7-21-19-22-12-23-26(19)18(16)28)25-9-13-4-5-15(25)11-24(8-13)10-14-3-1-2-6-20-14/h1-3,6-7,12-13,15H,4-5,8-11H2,(H,21,22,23)/t13-,15+/m0/s1
• InChIKey: JHLOFNRMNVHGOJ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.943404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4269509
• LogD (pH = 7.4): 0.04427744
• Log P: 0.24713682
• 摩尔折射率: 103.7159 cm^3
• 极化性: 38.591988 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.25
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3