3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

• ChemBase编号: 722895
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCc1nncn1C
• InChI: InChI=1S/C16H26N4O/c1-15(2)7-12-8-16(3,9-15)10-20(12)14(21)6-5-13-18-17-11-19(13)4/h11-12H,5-10H2,1-4H3/t12-,16-/m1/s1
• InChIKey: GSOGBCMYDYSSSD-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91737163
• LogD (pH = 7.4): 0.9175439
• Log P: 0.9175461
• 摩尔折射率: 83.6503 cm^3
• 极化性: 31.719536 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3