(1S,5R)-6-(cyclobutylmethyl)-3-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 735985
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n12c(=O)c(C(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CC3CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-12-7-17-21-8-16(20(28)25(17)22-12)19(27)23-10-14-5-6-15(11-23)24(18(14)26)9-13-3-2-4-13/h7-8,13-15,21H,2-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: JHCWOQGOWFBKEB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 6-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.1

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.882724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4474025
• LogD (pH = 7.4): 0.44726923
• Log P: 0.447405
• 摩尔折射率: 103.196 cm^3
• 极化性: 38.878666 Å^3
• 极化表面积: 87.54 Å^2