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

• ChemBase编号: 205143
• 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(cc(=O)oc3cc(c2)C)CC)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)Cl)CCCC2)O)C
• InChI: InChI=1S/C30H34ClNO5/c1-4-20-17-26(33)37-25-16-18(2)15-24(27(20)25)36-19(3)29(34)32-14-13-30(35)12-6-5-7-23(30)28(32)21-8-10-22(31)11-9-21/h8-11,15-17,19,23,28,35H,4-7,12-14H2,1-3H3/t19?,23-,28-,30-/m0/s1
• InChIKey: BTGHFZMNIMXRHE-JWMGXGBZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261053
• PubChem CID: 16401303

理论计算性质

• Acid pKa: 14.448997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5398397
• LogD (pH = 7.4): 5.5398397
• Log P: 5.5398397
• 摩尔折射率: 143.3194 cm^3
• 极化性: 55.755566 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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