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

• ChemBase编号: 745663
• 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(Cc1cc(C#N)ccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C23H27N5O/c1-18-13-26-21(14-25-18)16-28-17-23(6-5-22(28)29)7-9-27(10-8-23)15-20-4-2-3-19(11-20)12-24/h2-4,11,13-14H,5-10,15-17H2,1H3
• InChIKey: FONTXUGVAUEWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• 别名: 3-({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): -1.730823
• LogD (pH = 7.4): 0.017705863
• Log P: 1.1572524
• 摩尔折射率: 111.8525 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: 1.0
• LOG S: -3.16
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4