3-[(2R,3R,6R)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 764548
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H26N4O2/c1-2-24-11-8-18(22-24)21(27)25-13-17(15-4-3-5-16(26)12-15)20-19(25)14-6-9-23(20)10-7-14/h3-5,8,11-12,14,17,19-20,26H,2,6-7,9-10,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: PBPBICMLLJCYIP-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(1-ethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.455889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18053484
• LogD (pH = 7.4): 1.5412766
• Log P: 1.9180036
• 摩尔折射率: 115.239 cm^3
• 极化性: 39.695717 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.73
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3