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

• ChemBase编号: 718587
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C17H24N6O2/c1-3-6-21-8-12-4-5-13(21)10-22(9-12)15(24)14-7-18-17-19-11(2)20-23(17)16(14)25/h7,12-13H,3-6,8-10H2,1-2H3,(H,18,19,20)/t12-,13-/m1/s1
• InChIKey: XIQKMZPXCMAXPU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1R,5R)-6-propyl-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: 2-methyl-6-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[(1R*,5R*)-6-propyl-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

Provided by Chembridge

• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.11

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.023318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8715084
• LogD (pH = 7.4): -0.24902828
• Log P: 1.0888107
• 摩尔折射率: 95.6794 cm^3
• 极化性: 35.34544 Å^3
• 极化表面积: 83.36 Å^2