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

• ChemBase编号: 202225
• 分子式: C31H34ClNO5
• 平均质量: 536.05836
• 单一同位素质量: 535.21255087
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)c4c(c3cc2)CCCC4)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(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C31H34ClNO5/c1-19(37-22-13-14-24-23-6-2-3-7-25(23)30(35)38-27(24)18-22)29(34)33-17-16-31(36)15-5-4-8-26(31)28(33)20-9-11-21(32)12-10-20/h9-14,18-19,26,28,36H,2-8,15-17H2,1H3/t19?,26-,28-,31-/m0/s1
• InChIKey: ZOGJHGADECNUCG-NSBVZIMUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258135
• PubChem CID: 16400030

理论计算性质

• Acid pKa: 14.448998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.402812
• LogD (pH = 7.4): 5.4028115
• Log P: 5.402812
• 摩尔折射率: 145.4341 cm^3
• 极化性: 56.94379 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