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

• ChemBase编号: 819671
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O/c1-13-2-4-14(5-3-13)16-12-24(20(25)17-6-9-21-22-17)18-15-7-10-23(11-8-15)19(16)18/h2-6,9,15-16,18-19H,7-8,10-12H2,1H3,(H,21,22)/t16-,18+,19+/m0/s1
• InChIKey: SPTFYTOVYXEFJL-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.295836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18217565
• LogD (pH = 7.4): 1.590733
• Log P: 2.4116724
• 摩尔折射率: 98.3347 cm^3
• 极化性: 37.249985 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2