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

• ChemBase编号: 226562
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1occ(c(=O)c1CN1CC2(CC1CC(C2)(C)C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O3/c1-25(2)10-21-11-26(3,16-25)17-28(21)14-22-23(29)20(15-31-24(22)30)13-27-9-8-18-6-4-5-7-19(18)12-27/h4-7,15,21,30H,8-14,16-17H2,1-3H3
• InChIKey: XXDKRXKNQDZGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-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: 164282472
• PubChem CID: 71753725

理论计算性质

• Acid pKa: 7.8752866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.087304294
• LogD (pH = 7.4): 2.779705
• Log P: 3.2677035
• 摩尔折射率: 133.4284 cm^3
• 极化性: 48.12312 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