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

• ChemBase编号: 499849
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H21N7O/c1-13-16(8-22-17-4-5-23-26(13)17)19(27)25-11-14-2-3-15(25)12-24(10-14)18-9-20-6-7-21-18/h4-9,14-15H,2-3,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: BPVPVJRUXMHSNO-LSDHHAIUSA-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-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-methyl-6-{[(1S*,5R*)-3-(2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6178174
• LogD (pH = 7.4): 0.61796314
• Log P: 0.617965
• 摩尔折射率: 112.1648 cm^3
• 极化性: 37.39441 Å^3
• 极化表面积: 79.52 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: 0.26
• LOG S: -3.38
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2