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

• ChemBase编号: 529348
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1[nH]cc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C22H27N3O/c1-14-3-5-16(6-4-14)18-13-25(22(26)19-11-15(2)12-23-19)20-17-7-9-24(10-8-17)21(18)20/h3-6,11-12,17-18,20-21,23H,7-10,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: FJDQWLKVYBFATJ-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49355948
• LogD (pH = 7.4): 2.2636602
• Log P: 3.2349446
• 摩尔折射率: 104.6968 cm^3
• 极化性: 39.91443 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: 2.05
• LOG S: -3.5
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2