(2R,3R,6R)-3-phenyl-5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 774401
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc2n(nnn2)cc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C21H22N6O/c28-21(16-8-11-27-18(12-16)22-23-24-27)26-13-17(14-4-2-1-3-5-14)20-19(26)15-6-9-25(20)10-7-15/h1-5,8,11-12,15,17,19-20H,6-7,9-10,13H2/t17-,19+,20+/m0/s1
• InChIKey: NAPWMEPKOONPIG-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.505111
• LogD (pH = 7.4): 1.2658882
• Log P: 2.0379033
• 摩尔折射率: 118.0709 cm^3
• 极化性: 39.880585 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: 1.06
• LOG S: -2.83
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2