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

• ChemBase编号: 834520
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C21H26N4O3/c1-14-11-19(23-20(22-14)17-5-3-4-6-18(17)26)24-12-15-7-8-16(13-24)25(21(15)27)9-10-28-2/h3-6,11,15-16,26H,7-10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UNYXXHMDWSUHIX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.345951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4994974
• LogD (pH = 7.4): 2.434232
• Log P: 2.6473799
• 摩尔折射率: 118.0361 cm^3
• 极化性: 41.183216 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.27
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5