(2R,3R,6R)-3-(4-methylphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 719592
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C22H24N6O/c1-14-3-5-15(6-4-14)17-13-27(18-16-7-11-26(12-8-16)19(17)18)21(29)20-24-22-23-9-2-10-28(22)25-20/h2-6,9-10,16-19H,7-8,11-13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: LNEKZMSOIDHPDW-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methylphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methylphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-methylphenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2728598
• LogD (pH = 7.4): 2.0524194
• Log P: 2.785615
• 摩尔折射率: 122.2271 cm^3
• 极化性: 41.640278 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.49
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2