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

• ChemBase编号: 202485
• 分子式: C34H43NO5
• 平均质量: 545.70892
• 单一同位素质量: 545.31412348
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C34H43NO5/c1-20-21(2)23(4)30(24(5)22(20)3)19-39-27-10-11-28-25(6)29(33(37)40-31(28)17-27)12-13-32(36)35-16-15-34(38)14-8-7-9-26(34)18-35/h10-11,17,26,38H,7-9,12-16,18-19H2,1-6H3/t26-,34-/m0/s1
• InChIKey: PYXVXNMJAKYMSP-JKFCTSDTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258395
• PubChem CID: 16400184

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.402839
• LogD (pH = 7.4): 6.4028435
• Log P: 6.4028435
• 摩尔折射率: 159.0542 cm^3
• 极化性: 60.93574 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds