(2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one

• ChemBase编号: 198684
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/b15-9+/t24-,28-,29-/m0/s1
• InChIKey: JVVADJZDSMGGOB-YNYMUITPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one

登记号

• PubChem SID: 164254594
• PubChem CID: 16399227

理论计算性质

• Acid pKa: 14.449722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.18985
• LogD (pH = 7.4): 4.5788484
• Log P: 4.586954
• 摩尔折射率: 138.7527 cm^3
• 极化性: 53.186787 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds