1-methyl-5-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 589596
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)22-7-4-5-18(17(22)24)6-8-21(12-18)16(23)15-9-14(10-19)11-20(15)3/h9,11,13H,4-8,12H2,1-3H3
• InChIKey: ULOBZZQOKQNVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-[(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0761871
• LogD (pH = 7.4): 1.0761877
• Log P: 1.0761877
• 摩尔折射率: 91.9647 cm^3
• 极化性: 34.49843 Å^3
• 极化表面积: 69.34 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: 3
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.85
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 2