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

• ChemBase编号: 421399
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)nc(nc(c1CCCC)C)N
• Canonical SMILES: CCCCc1c(C)nc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CCOC)N
• InChI: InChI=1S/C19H31N5O2/c1-4-5-6-16-13(2)21-19(20)22-17(16)23-11-14-7-8-15(12-23)24(18(14)25)9-10-26-3/h14-15H,4-12H2,1-3H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: IMKMTCZULQAMQM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.71939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53174245
• LogD (pH = 7.4): 1.8095003
• Log P: 2.2912886
• 摩尔折射率: 104.1347 cm^3
• 极化性: 38.74322 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7