7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethyl-2H-chromen-2-one

• ChemBase编号: 203263
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-14-15(2)22(26)29-20-12-18(7-8-19(14)20)28-16(3)21(25)24-11-10-23(27)9-5-4-6-17(23)13-24/h7-8,12,16-17,27H,4-6,9-11,13H2,1-3H3/t16?,17-,23-/m0/s1
• InChIKey: XLNLCLWTBKGAEG-QZWQCQKHSA-N

名称和登记号

名称

• IUPAC标准名: 7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethyl-2H-chromen-2-one
• IUPAC传统名: 7-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethylchromen-2-one

登记号

• PubChem SID: 164259173
• PubChem CID: 16400636

理论计算性质

• Acid pKa: 14.469562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5891154
• LogD (pH = 7.4): 2.5891154
• Log P: 2.5891154
• 摩尔折射率: 108.9467 cm^3
• 极化性: 42.539955 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