6-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4,4,6-trimethyl-1,3-diazinane-2-thione

• ChemBase编号: 190576
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: N1(C(=S)NC(CC1(O)C)(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: S=C1NC(C)(C)CC(N1CCc1c[nH]c2c1cccc2)(C)O
• InChI: InChI=1S/C17H23N3OS/c1-16(2)11-17(3,21)20(15(22)19-16)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18,21H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: XGKHVNVAHPOPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4,4,6-trimethyl-1,3-diazinane-2-thione
• IUPAC传统名: 6-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4,4,6-trimethyl-1,3-diazinane-2-thione

登记号

• PubChem SID: 164246486
• PubChem CID: 3407780

理论计算性质

• Acid pKa: 13.141587
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 2.988728
• LogD (pH = 7.4): 2.9887273
• Log P: 2.988729
• 摩尔折射率: 93.8692 cm^3
• 极化性: 37.746315 Å^3
• 极化表面积: 51.29 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