1-ethyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 385705
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(n(c3c2cccc3)CC)cc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2CC)C
• InChI: InChI=1S/C25H30N4O2/c1-4-28-21-9-7-6-8-19(21)20-16-18(10-11-22(20)28)17-27-14-12-25(13-15-27)23(30)26(3)24(31)29(25)5-2/h6-11,16H,4-5,12-15,17H2,1-3H3
• InChIKey: NNAOZSAURMYYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(9-ethylcarbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17211066
• LogD (pH = 7.4): 1.4187919
• Log P: 3.0314898
• 摩尔折射率: 122.7511 cm^3
• 极化性: 49.416298 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.1
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2