1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(4-methyl-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 226590
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cn1ccc2c1cccc2C
• InChI: InChI=1S/C20H26N2O2/c1-15-5-4-7-18-17(15)8-11-21(18)14-19(23)22-12-10-20(24)9-3-2-6-16(20)13-22/h4-5,7-8,11,16,24H,2-3,6,9-10,12-14H2,1H3/t16-,20-/m0/s1
• InChIKey: MGAGZQNVUAPLPR-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(4-methyl-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(4-methylindol-1-yl)ethanone

登记号

• PubChem SID: 164282500
• PubChem CID: 71753750

理论计算性质

• Acid pKa: 14.470223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5088232
• LogD (pH = 7.4): 2.508823
• Log P: 2.5088232
• 摩尔折射率: 94.8843 cm^3
• 极化性: 37.933147 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 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