(1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 860545
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(C(=O)N3[C@H]4CN(C[C@@H](C3)CC4)C3CCOCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-14-9-15(2)26-20(23-14)19(10-22-26)21(27)25-12-16-3-4-18(25)13-24(11-16)17-5-7-28-8-6-17/h9-10,16-18H,3-8,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FEGNZXKLYAOZES-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5,7-dimethyl-3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-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): -2.5848994
• LogD (pH = 7.4): -1.0375801
• Log P: 0.6602884
• 摩尔折射率: 118.7336 cm^3
• 极化性: 40.903233 Å^3
• 极化表面积: 62.97 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: 1.25
• LOG S: -3.06
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2