(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-methyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 687384
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-13-10-18(23-22-13)21(26)25-12-17(15-4-3-5-16(11-15)27-2)20-19(25)14-6-8-24(20)9-7-14/h3-5,10-11,14,17,19-20H,6-9,12H2,1-2H3,(H,22,23)/t17-,19+,20+/m0/s1
• InChIKey: PCXHBBHSMWBVPG-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-methyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(5-methyl-2H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.845985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9188039
• LogD (pH = 7.4): 0.8211515
• Log P: 1.3193604
• 摩尔折射率: 104.5977 cm^3
• 极化性: 39.76507 Å^3
• 极化表面积: 61.46 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: 1.24
• LOG S: -2.93
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3