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

• ChemBase编号: 226976
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: c1(c(=O)c(coc1O)CN1CCCCCC1)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1occ(c(=O)c1CN1CC2(CC1CC(C2)(C)C)C)CN1CCCCCC1
• InChI: InChI=1S/C23H36N2O3/c1-22(2)10-18-11-23(3,15-22)16-25(18)13-19-20(26)17(14-28-21(19)27)12-24-8-6-4-5-7-9-24/h14,18,27H,4-13,15-16H2,1-3H3
• InChIKey: PCYFMWKQBFRPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282886
• PubChem CID: 71754119

理论计算性质

• Acid pKa: 7.4308624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5613436
• LogD (pH = 7.4): 1.7095011
• Log P: 2.8305533
• 摩尔折射率: 122.2492 cm^3
• 极化性: 44.129868 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