2-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 549148
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n12c(=O)n(nc1CCC(C(=O)N1C[C@H]3[C@@H](C1)[C@H]1O[C@@H]3CC1)C2)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H22N4O3/c1-18-16(22)20-6-9(2-5-14(20)17-18)15(21)19-7-10-11(8-19)13-4-3-12(10)23-13/h9-13H,2-8H2,1H3/t9?,10-,11+,12+,13-
• InChIKey: GUTSTTWKSPOZAC-FMVGHNBJSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38933924
• LogD (pH = 7.4): -0.38933864
• Log P: -0.38933864
• 摩尔折射率: 81.6721 cm^3
• 极化性: 31.619034 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -2.46
• LOG S: -0.73
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 1