5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 550401
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2c(=O)[nH]c(nc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C22H26N4O3/c1-13-23-11-17(21(27)24-13)22(28)26-12-18(14-3-5-16(29-2)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,18-20H,7-10,12H2,1-2H3,(H,23,24,27)/t18-,19+,20+/m0/s1
• InChIKey: HWPBJCZDMXAMPU-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(2R*,3R*,6R*)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.087456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2183359
• LogD (pH = 7.4): -0.45525163
• Log P: 0.17293097
• 摩尔折射率: 108.5511 cm^3
• 极化性: 41.993206 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.73
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3