3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-methoxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 202806
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-14-17-7-8-19(28-3)15(2)21(17)29-22(26)18(14)12-20(25)24-11-10-23(27)9-5-4-6-16(23)13-24/h7-8,16,27H,4-6,9-13H2,1-3H3/t16-,23-/m0/s1
• InChIKey: SVFILLKMUZNIAA-HJPURHCSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-methoxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-methoxy-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164258716
• PubChem CID: 11875669

理论计算性质

• Acid pKa: 14.286511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.180116
• LogD (pH = 7.4): 2.1801162
• Log P: 2.1801162
• 摩尔折射率: 109.6758 cm^3
• 极化性: 42.46693 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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