1-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 202730
• 分子式: C32H36ClNO5
• 平均质量: 550.08494
• 单一同位素质量: 549.22820094
• SMILES: N1(C(=O)C(Oc2c3c4c(c(=O)oc3cc(c2)C)CCCC4)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Cc1cc(OC(C(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccc(cc2)Cl)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C32H36ClNO5/c1-19-17-26(28-23-7-3-4-8-24(23)31(36)39-27(28)18-19)38-20(2)30(35)34-16-15-32(37)14-6-5-9-25(32)29(34)21-10-12-22(33)13-11-21/h10-13,17-18,20,25,29,37H,3-9,14-16H2,1-2H3/t20?,25-,29-,32-/m0/s1
• InChIKey: HNBXCQWOFWGVSS-FNYCSSRWSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 1-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164258640
• PubChem CID: 16400322

理论计算性质

• Acid pKa: 14.448997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.916233
• LogD (pH = 7.4): 5.916233
• Log P: 5.916233
• 摩尔折射率: 150.4753 cm^3
• 极化性: 58.708504 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