1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(3-acetyl-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 227109
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(24)18-13-23(19-8-3-2-7-17(18)19)14-20(25)22-11-10-21(26)9-5-4-6-16(21)12-22/h2-3,7-8,13,16,26H,4-6,9-12,14H2,1H3/t16-,21-/m0/s1
• InChIKey: GNHXDDHRBXBLNW-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(3-acetyl-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(3-acetylindol-1-yl)ethanone

登记号

• PubChem SID: 164283019
• PubChem CID: 71754246

理论计算性质

• Acid pKa: 14.446219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5530492
• LogD (pH = 7.4): 1.5530492
• Log P: 1.5530492
• 摩尔折射率: 100.2459 cm^3
• 极化性: 39.899727 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3
• 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