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

• ChemBase编号: 595281
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O/c1-14-4-6-15(7-5-14)17-13-24(21(25)18-3-2-10-22-18)19-16-8-11-23(12-9-16)20(17)19/h2-7,10,16-17,19-20,22H,8-9,11-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: DGDHFDVBVUCENT-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.022571215
• LogD (pH = 7.4): 1.74731
• Log P: 2.7215233
• 摩尔折射率: 99.6556 cm^3
• 极化性: 38.149757 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2