3-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile

• ChemBase编号: 519985
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(C#N)ccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C23H27N5O/c1-18-12-26-21(13-25-18)15-28-17-23(8-6-22(28)29)7-3-9-27(16-23)14-20-5-2-4-19(10-20)11-24/h2,4-5,10,12-13H,3,6-9,14-17H2,1H3
• InChIKey: KSDQVAXNEJIEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• IUPAC传统名: 3-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• 别名: 3-({8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4378384
• LogD (pH = 7.4): 0.33147112
• Log P: 1.31316
• 摩尔折射率: 111.6985 cm^3
• 极化性: 43.253517 Å^3
• 极化表面积: 73.12 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.27
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4