8-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 656699
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12c(n(c(n1)N1C[C@H]3C(=O)N([C@@H](C1)CC3)CC1CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C18H24N6O3/c1-21-13-14(22(2)18(27)20-15(13)25)19-17(21)23-8-11-5-6-12(9-23)24(16(11)26)7-10-3-4-10/h10-12H,3-9H2,1-2H3,(H,20,25,27)/t11-,12+/m0/s1
• InChIKey: FXIDHQBEBGSDGJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.490722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5611745
• LogD (pH = 7.4): 0.5577494
• Log P: 0.5612192
• 摩尔折射率: 98.3231 cm^3
• 极化性: 36.443455 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.02
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 3