(1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 552216
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-14-9-15(2)26-20(22-14)10-19(23-26)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: OROPIYKQVXCDIQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-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-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5,7-dimethyl-2-{[(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): -2.1013515
• LogD (pH = 7.4): -0.4641068
• Log P: 1.0461386
• 摩尔折射率: 118.3616 cm^3
• 极化性: 40.90319 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: 2.01
• LOG S: -3.71
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2