2-[4-(2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 760752
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=O)N(CC(=O)N2CCN(c3c(C#N)cccc3)CC2)CC2(O1)CCNCC2
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H25N5O3/c21-13-16-3-1-2-4-17(16)23-9-11-24(12-10-23)18(26)14-25-15-20(28-19(25)27)5-7-22-8-6-20/h1-4,22H,5-12,14-15H2
• InChIKey: RJQAIFQGMKBDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetyl)piperazin-1-yl]benzonitrile
• 别名: 2-{4-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 18.36186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0520663
• LogD (pH = 7.4): -2.1144767
• Log P: 0.1450857
• 摩尔折射率: 103.9303 cm^3
• 极化性: 39.72536 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.97
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3