(1R,2S,9R)-11-[(1-phenyl-1H-pyrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 759725
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N12[C@H]([C@H]3CN(Cc4n(ncc4)c4ccccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21-8-4-7-20-17-11-16(13-24(20)21)12-23(14-17)15-19-9-10-22-25(19)18-5-2-1-3-6-18/h1-3,5-6,9-10,16-17,20H,4,7-8,11-15H2/t16?,17?,20-/m0/s1
• InChIKey: IDLBOXGTHRVWNG-UHYCVJNDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[(1-phenyl-1H-pyrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[(2-phenylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[(1-phenyl-1H-pyrazol-5-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92679584
• LogD (pH = 7.4): 0.83390516
• Log P: 1.8960868
• 摩尔折射率: 102.4881 cm^3
• 极化性: 40.057438 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: 1.58
• LOG S: -3.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3