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

• ChemBase编号: 827385
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1nn2c(c1)nccc2
• InChI: InChI=1S/C22H23N5O/c28-22(18-13-19-23-9-4-10-27(19)24-18)26-14-17(15-5-2-1-3-6-15)21-20(26)16-7-11-25(21)12-8-16/h1-6,9-10,13,16-17,20-21H,7-8,11-12,14H2/t17-,20+,21+/m0/s1
• InChIKey: SYVDLYTYETYVLC-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22738707
• LogD (pH = 7.4): 1.5403011
• Log P: 2.2737937
• 摩尔折射率: 117.3217 cm^3
• 极化性: 40.736168 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: 1.06
• LOG S: -2.83
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2