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

• ChemBase编号: 430568
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H25N3O/c1-15-5-7-16(8-6-15)18-14-25(22(26)19-4-2-3-11-23-19)20-17-9-12-24(13-10-17)21(18)20/h2-8,11,17-18,20-21H,9-10,12-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: VJAWXYDYIQBDAT-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27342573
• LogD (pH = 7.4): 2.0474062
• Log P: 2.889816
• 摩尔折射率: 102.4904 cm^3
• 极化性: 39.546726 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2