(1S,5R)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 844908
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20(18-10-23-26-8-2-7-22-19(18)26)25-13-16-4-5-17(25)14-24(12-16)11-15-3-1-6-21-9-15/h1-3,6-10,16-17H,4-5,11-14H2/t16-,17+/m0/s1
• InChIKey: WDPFWCLHQGGAID-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3240125
• LogD (pH = 7.4): 0.3865833
• Log P: 0.87497145
• 摩尔折射率: 112.9726 cm^3
• 极化性: 38.72795 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.53
• LOG S: -0.55
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3