1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one

• ChemBase编号: 748721
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(n1)CC(=O)N1C[C@@H]3N(CC4CC4)C[C@H](C1)CC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N6O/c1-13-7-14(2)26-20(21-13)22-18(23-26)8-19(27)25-11-16-5-6-17(12-25)24(10-16)9-15-3-4-15/h7,15-17H,3-6,8-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VVCGMHWMRLWYPY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: 2-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4031289
• LogD (pH = 7.4): 0.2097862
• Log P: 1.9194155
• 摩尔折射率: 115.7437 cm^3
• 极化性: 39.542282 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4