(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 348833
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)OC)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-26-17-9-16(21-19(20)22-17)23-11-14-7-8-15(12-23)24(18(14)25)10-13-5-3-2-4-6-13/h2-6,9,14-15H,7-8,10-12H2,1H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: HWFHDIWIUYUUKN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-methoxy-4-pyrimidinyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.352465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2125964
• LogD (pH = 7.4): 2.4051967
• Log P: 2.5210261
• 摩尔折射率: 101.0448 cm^3
• 极化性: 37.42192 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4