1-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 704685
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1n(ccc1)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H26N4O3/c1-19-9-4-5-14(19)16(24)17(25)22-12-11-21(3)18(13-22)7-6-15(23)20(2)10-8-18/h4-5,9H,6-8,10-13H2,1-3H3
• InChIKey: GENIYIZAUGWSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 1,9-dimethyl-4-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7675576
• LogD (pH = 7.4): -0.4208809
• Log P: -0.28238478
• 摩尔折射率: 95.0652 cm^3
• 极化性: 36.306236 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.39
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 2