(1R,2R,6S,7S)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 755629
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@H]3[C@@H](C1)[C@H]1O[C@@H]3CC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C17H21N5O2/c1-9(2)13-5-12(20-17-18-8-19-22(13)17)16(23)21-6-10-11(7-21)15-4-3-14(10)24-15/h5,8-11,14-15H,3-4,6-7H2,1-2H3/t10-,11+,14+,15-
• InChIKey: CXQQSKWALFOTBZ-AGCIHXOGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0159858
• LogD (pH = 7.4): 1.0159864
• Log P: 1.0159864
• 摩尔折射率: 99.7653 cm^3
• 极化性: 33.100513 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.24
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2