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

• ChemBase编号: 758561
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C21H24N6O2/c1-29-18-7-4-15(5-8-18)11-25-12-16-3-6-17(14-25)26(13-16)20(28)19-23-21-22-9-2-10-27(21)24-19/h2,4-5,7-10,16-17H,3,6,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: PVXJYLDGURJZLM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-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): 0.011132692
• LogD (pH = 7.4): 1.7404052
• Log P: 2.2619722
• 摩尔折射率: 121.0849 cm^3
• 极化性: 41.290672 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: 0.83
• LOG S: -2.77
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4