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

• ChemBase编号: 203330
• 分子式: C36H38ClNO5
• 平均质量: 600.14362
• 单一同位素质量: 599.243851
• SMILES: N1(C(=O)C(Oc2c3c(c(c(=O)oc3cc(c2)C)Cc2ccccc2)C)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)C
• InChI: InChI=1S/C36H38ClNO5/c1-22-19-30(32-23(2)28(35(40)43-31(32)20-22)21-25-9-5-4-6-10-25)42-24(3)34(39)38-18-17-36(41)16-8-7-11-29(36)33(38)26-12-14-27(37)15-13-26/h4-6,9-10,12-15,19-20,24,29,33,41H,7-8,11,16-18,21H2,1-3H3/t24?,29-,33-,36-/m0/s1
• InChIKey: FATPWFRRUDRUAS-PQRVDCMGSA-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)-3-benzyl-4,7-dimethyl-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)-3-benzyl-4,7-dimethylchromen-2-one

登记号

• PubChem SID: 164259240
• PubChem CID: 16400676

理论计算性质

• Acid pKa: 14.448997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.0691943
• LogD (pH = 7.4): 7.0691943
• Log P: 7.0691943
• 摩尔折射率: 167.7715 cm^3
• 极化性: 65.337265 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