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

• ChemBase编号: 743325
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C16H22N6O2/c1-24-8-7-20-9-12-3-4-13(20)11-21(10-12)15(23)14-18-16-17-5-2-6-22(16)19-14/h2,5-6,12-13H,3-4,7-11H2,1H3/t12-,13-/m1/s1
• InChIKey: KZWZZWKAURYGSU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}[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): -1.810384
• LogD (pH = 7.4): -0.04356523
• Log P: 0.6131495
• 摩尔折射率: 101.0526 cm^3
• 极化性: 33.59491 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: -0.82
• LOG S: -2.22
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4