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

• ChemBase编号: 619720
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-14-18(10-21-19-4-7-22-25(14)19)20(26)24-12-15-2-3-17(24)13-23(11-15)16-5-8-27-9-6-16/h4,7,10,15-17H,2-3,5-6,8-9,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: KDLNGDDFUIOETQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-methyl-6-{[(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): -2.6727576
• LogD (pH = 7.4): -1.0799948
• Log P: 0.5289182
• 摩尔折射率: 114.1421 cm^3
• 极化性: 39.137028 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: 2.24
• LOG S: -3.81
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2