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

• ChemBase编号: 752807
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C19H24N4O2/c1-21-11-15(10-20)9-16(21)17(24)23-8-6-19(13-23)5-2-7-22(18(19)25)12-14-3-4-14/h9,11,14H,2-8,12-13H2,1H3
• InChIKey: MOZUTWJFJQMOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[7-(cyclopropylmethyl)-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): 1.0833807
• LogD (pH = 7.4): 1.083382
• Log P: 1.083382
• 摩尔折射率: 94.7393 cm^3
• 极化性: 35.613964 Å^3
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 3