(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1-methyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 480041
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2n(ncc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H26N4O2/c1-23-18(7-10-22-23)21(26)25-13-17(14-3-5-16(27-2)6-4-14)20-19(25)15-8-11-24(20)12-9-15/h3-7,10,15,17,19-20H,8-9,11-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: SXGGFYKNEKGHLF-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1051552
• LogD (pH = 7.4): 0.66276217
• Log P: 1.3984065
• 摩尔折射率: 115.2222 cm^3
• 极化性: 39.764523 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.63
• LOG S: -2.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3