(1S,5R)-1,3,3-trimethyl-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 755980
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H29N3O/c1-12(2)14-7-15(20(6)19-14)16(22)21-11-18(5)9-13(21)8-17(3,4)10-18/h7,12-13H,8-11H2,1-6H3/t13-,18-/m1/s1
• InChIKey: NOVWAYSCKXQBRS-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylpyrazole-3-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,3,3-trimethyl-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): 3.205127
• LogD (pH = 7.4): 3.2051997
• Log P: 3.2052007
• 摩尔折射率: 100.0786 cm^3
• 极化性: 34.1376 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2