(1R,2R,6S,7S)-4-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 633900
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)C23CC4(n5ncnc5)CC(C3)CC(C4)C2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H28N4O2/c26-19(24-8-15-16(9-24)18-2-1-17(15)27-18)20-4-13-3-14(5-20)7-21(6-13,10-20)25-12-22-11-23-25/h11-18H,1-10H2/t13?,14?,15-,16+,17+,18-,20?,21?
• InChIKey: HRYBENNGINWBPC-CZUSENEPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9703861
• LogD (pH = 7.4): 0.9706727
• Log P: 0.9706764
• 摩尔折射率: 111.0755 cm^3
• 极化性: 38.799118 Å^3
• 极化表面积: 60.25 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: 0.65
• LOG S: -2.44
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2