(1S,5R)-1,3,3-trimethyl-6-(1-methyl-1H-pyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 505518
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(C(=O)c2cn(nc2)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C15H23N3O/c1-14(2)5-12-6-15(3,9-14)10-18(12)13(19)11-7-16-17(4)8-11/h7-8,12H,5-6,9-10H2,1-4H3/t12-,15-/m1/s1
• InChIKey: BOHVIUMDSRDMGY-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-(1-methyl-1H-pyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-(1-methylpyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9102935
• LogD (pH = 7.4): 1.910307
• Log P: 1.9103072
• 摩尔折射率: 86.4082 cm^3
• 极化性: 28.695387 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1