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

• ChemBase编号: 313621
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-24-13-10-18(22-24)21(26)25-14-17(15-6-4-3-5-7-15)20-19(25)16-8-11-23(20)12-9-16/h3-7,10,13,16-17,19-20H,2,8-9,11-12,14H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: DUNYQICYTJOPFJ-MISYRCLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.18015549
• LogD (pH = 7.4): 1.5917975
• Log P: 2.378735
• 摩尔折射率: 113.2581 cm^3
• 极化性: 39.088413 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
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 1.25
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0