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

• ChemBase编号: 626426
• 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)CCN(Cc1c(C#N)cccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C23H27N5O/c1-18-13-26-21(14-25-18)16-28-17-23(7-6-22(28)29)8-10-27(11-9-23)15-20-5-3-2-4-19(20)12-24/h2-5,13-14H,6-11,15-17H2,1H3
• InChIKey: MSOMNPGTIWKJSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1384373
• LogD (pH = 7.4): 0.596665
• Log P: 1.1572524
• 摩尔折射率: 111.8525 cm^3
• 极化性: 43.25384 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: 1.0
• LOG S: -3.16
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4