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

• ChemBase编号: 783250
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc(O)ccc2)N2CCC3CC2)n(nc(c1)C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H26N4O2/c1-13-10-18(23(2)22-13)21(27)25-12-17(15-4-3-5-16(26)11-15)20-19(25)14-6-8-24(20)9-7-14/h3-5,10-11,14,17,19-20,26H,6-9,12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: YZZQUXCKJCBGBD-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94398266
• LogD (pH = 7.4): 0.79423636
• Log P: 1.2219759
• 摩尔折射率: 115.3314 cm^3
• 极化性: 39.613934 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.67
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2