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

• ChemBase编号: 657879
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCOC)C)ncn2
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C20H30N6O2/c1-14-18(15(2)26-20(23-14)21-13-22-26)6-7-19(27)25-11-16-4-5-17(12-25)24(10-16)8-9-28-3/h13,16-17H,4-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: SIDOPTGDJQMSNP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1823218
• LogD (pH = 7.4): -0.42100704
• Log P: 0.63644075
• 摩尔折射率: 119.7853 cm^3
• 极化性: 40.975227 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.37
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6