(1S,5R)-3-methyl-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 376648
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cn(nc1)C(C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)19-9-13(6-16-19)15(20)18-8-12-4-5-14(18)10-17(3)7-12/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: NUCFMJSLQPFAHR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-isopropylpyrazole-4-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9288396
• LogD (pH = 7.4): -0.16748403
• Log P: 0.889687
• 摩尔折射率: 90.8721 cm^3
• 极化性: 30.223413 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2