(1R,6S)-9-methyl-3-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 833850
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C12(C(=O)N3C[C@@H]4N([C@H](CC3)CC4)C)CC3(n4ncnc4)CC(C2)CC(C3)C1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C21H31N5O/c1-24-17-2-3-18(24)11-25(5-4-17)19(27)20-7-15-6-16(8-20)10-21(9-15,12-20)26-14-22-13-23-26/h13-18H,2-12H2,1H3/t15?,16?,17-,18+,20?,21?/m0/s1
• InChIKey: YSWUWAKREZLYMN-GVJVWXKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6526002
• LogD (pH = 7.4): 0.054007955
• Log P: 1.3705528
• 摩尔折射率: 115.3571 cm^3
• 极化性: 40.340233 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2