5-({1-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase编号: 203383
• 分子式: C30H34ClNO5
• 平均质量: 524.04766
• 单一同位素质量: 523.21255087
• SMILES: N1(C(=O)C(Oc2c3c(c(c(=O)oc3cc(c2)C)C)C)C)C([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C30H34ClNO5/c1-17-15-24(26-18(2)19(3)29(34)37-25(26)16-17)36-20(4)28(33)32-14-13-30(35)12-6-5-7-23(30)27(32)21-8-10-22(31)11-9-21/h8-11,15-16,20,23,27,35H,5-7,12-14H2,1-4H3/t20?,23-,27?,30-/m0/s1
• InChIKey: DHDGFSWFTYFCJS-CYKCRYFZSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC传统名: 5-({1-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,7-trimethylchromen-2-one

登记号

• PubChem SID: 164259293
• PubChem CID: 16400709

理论计算性质

• Acid pKa: 14.448997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.490822
• LogD (pH = 7.4): 5.490822
• Log P: 5.490822
• 摩尔折射率: 143.0755 cm^3
• 极化性: 55.755447 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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