2-hydroxy-5-(piperidin-1-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one

• ChemBase编号: 227296
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c1(c(=O)c(coc1O)CN1CCCCC1)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1occ(c(=O)c1CN1CC2(CC1CC(C2)(C)C)C)CN1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-21(2)9-17-10-22(3,14-21)15-24(17)12-18-19(25)16(13-27-20(18)26)11-23-7-5-4-6-8-23/h13,17,26H,4-12,14-15H2,1-3H3
• InChIKey: BGMYQYRUPAWSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-(piperidin-1-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 2-hydroxy-5-(piperidin-1-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyran-4-one

登记号

• PubChem SID: 164283206
• PubChem CID: 71754426

理论计算性质

• Acid pKa: 8.113284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5773251
• LogD (pH = 7.4): 1.6287724
• Log P: 2.4370482
• 摩尔折射率: 117.6482 cm^3
• 极化性: 42.287716 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds