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

• ChemBase编号: 403444
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: n1c([nH]nc1C)SCC(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H24N4OS/c1-10-16-13(18-17-10)21-7-12(20)19-9-15(4)6-11(19)5-14(2,3)8-15/h11H,5-9H2,1-4H3,(H,16,17,18)/t11-,15-/m1/s1
• InChIKey: APEQHRDLXMBEBU-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6460683
• LogD (pH = 7.4): 2.5977073
• Log P: 2.6467364
• 摩尔折射率: 86.1989 cm^3
• 极化性: 32.9491 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.92
• LOG S: -3.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3