(1R,5S)-3-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 405092
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N4O/c1-13-8-14(2)17(18(9-13)23-7-3-6-20-23)12-22-10-15-4-5-16(11-22)21-19(15)24/h3,6-9,15-16H,4-5,10-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: SUMQXXNHHPYSTH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.416066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22160015
• LogD (pH = 7.4): 1.9659604
• Log P: 2.5612977
• 摩尔折射率: 95.6928 cm^3
• 极化性: 36.94567 Å^3
• 极化表面积: 50.16 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: 1.34
• LOG S: -2.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3