(2R,3S,6R)-5-(3-ethyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 375980
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-19-17(12-23-24-19)22(27)26-13-18(15-6-4-14(2)5-7-15)21-20(26)16-8-10-25(21)11-9-16/h4-7,12,16,18,20-21H,3,8-11,13H2,1-2H3,(H,23,24)/t18-,20-,21-/m1/s1
• InChIKey: AEYKYOKYFWTQAU-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(3-ethyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(3-ethyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 11.499393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20495898
• LogD (pH = 7.4): 1.9790655
• Log P: 2.857728
• 摩尔折射率: 107.9251 cm^3
• 极化性: 40.849415 Å^3
• 极化表面积: 52.23 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: 2.94
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3