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

• ChemBase编号: 851062
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O2/c1-26-15-4-2-13(3-5-15)16-12-24(20(25)17-6-9-21-22-17)18-14-7-10-23(11-8-14)19(16)18/h2-6,9,14,16,18-19H,7-8,10-12H2,1H3,(H,21,22)/t16-,18+,19+/m0/s1
• InChIKey: KKCHDVTZGWILPX-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.294783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69252104
• LogD (pH = 7.4): 1.066804
• Log P: 1.7405797
• 摩尔折射率: 99.7567 cm^3
• 极化性: 38.00745 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: 0.78
• LOG S: -2.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3