(1S,6R)-9-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 603044
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C19H26N4/c1-13-3-4-14(2)18(9-13)19-15(10-21-22-19)12-23-16-5-6-17(23)11-20-8-7-16/h3-4,9-10,16-17,20H,5-8,11-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: JIBMTSGZBXIPRR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 14.486453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8970668
• LogD (pH = 7.4): 0.24214749
• Log P: 3.328108
• 摩尔折射率: 95.6369 cm^3
• 极化性: 38.007748 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 2.78
• LOG S: -2.83
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3