(2R,3S,6R)-3-phenyl-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 684167
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(17-13-24-27-10-4-9-23-21(17)27)26-14-18(15-5-2-1-3-6-15)20-19(26)16-7-11-25(20)12-8-16/h1-6,9-10,13,16,18-20H,7-8,11-12,14H2/t18-,19-,20-/m1/s1
• InChIKey: SWKFQLMFYIJHKK-VAMGGRTRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7717822
• LogD (pH = 7.4): 1.0021799
• Log P: 1.8879435
• 摩尔折射率: 117.6937 cm^3
• 极化性: 40.73619 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.49
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2