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

• ChemBase编号: 465070
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@@H]3C(=O)N([C@H](C2)CC3)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1C[C@H]2CC[C@@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-9-15(2)24(21-14)18-6-4-5-16(10-18)11-23-12-17-7-8-19(13-23)22(3)20(17)25/h4-6,9-10,17,19H,7-8,11-13H2,1-3H3/t17-,19+/m1/s1
• InChIKey: CHGWYRHZIXPCSX-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4124163
• LogD (pH = 7.4): 1.3564299
• Log P: 2.0890622
• 摩尔折射率: 100.2483 cm^3
• 极化性: 38.784637 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.39
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3