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

• ChemBase编号: 786401
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(c2nc(ncc2C)N)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(N)ncc1C
• InChI: InChI=1S/C15H23N5O2/c1-10-7-17-15(16)18-13(10)19-8-11-3-4-12(9-19)20(14(11)21)5-6-22-2/h7,11-12H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t11-,12+/m0/s1
• InChIKey: ZNXUZOTXZQHGPE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.621626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40537736
• LogD (pH = 7.4): 0.6647538
• Log P: 0.8262125
• 摩尔折射率: 85.7402 cm^3
• 极化性: 31.480429 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: 0.18
• LOG S: -2.89
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4