(1S,6R)-9-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 684483
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nc(cc1C)C)c1cc(CN2[C@H]3CC(=O)NC[C@@H]2CC3)ccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O/c1-13-8-14(2)23(21-13)17-5-3-4-15(9-17)12-22-16-6-7-18(22)11-20-19(24)10-16/h3-5,8-9,16,18H,6-7,10-12H2,1-2H3,(H,20,24)/t16-,18+/m1/s1
• InChIKey: JOGFTNXRFPOEFF-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.23935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4680252
• LogD (pH = 7.4): 0.029728115
• Log P: 1.8169287
• 摩尔折射率: 95.1189 cm^3
• 极化性: 36.940575 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: 2.23
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3