(1R,5R)-3-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 499335
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H26N6O2/c1-12-8-13(2)24-16(20-21-18(24)19-12)17(25)23-10-14-4-5-15(11-23)22(9-14)6-7-26-3/h8,14-15H,4-7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: BYMJKBUQANNVPR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3075848
• LogD (pH = 7.4): -1.5374088
• Log P: -0.7764577
• 摩尔折射率: 102.011 cm^3
• 极化性: 37.122253 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.21
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4