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

• ChemBase编号: 793546
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-14-7-12-27-20(24-25-22(27)23-14)21(29)28-13-17(15-5-3-2-4-6-15)19-18(28)16-8-10-26(19)11-9-16/h2-7,12,16-19H,8-11,13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: ZXWRHKXUCKPUTN-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-3-phenyloctahydro-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): -1.9857917
• LogD (pH = 7.4): -0.21297926
• Log P: 0.5907291
• 摩尔折射率: 112.9946 cm^3
• 极化性: 41.652676 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