3-[2-(pyridin-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 689265
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1cnccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1cccnc1)CCNCC2
• InChI: InChI=1S/C14H18N4O2/c19-12-14(4-7-15-8-5-14)17-13(20)18(12)9-3-11-2-1-6-16-10-11/h1-2,6,10,15H,3-5,7-9H2,(H,17,20)
• InChIKey: WPJFRKGZOWTXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyridin-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(pyridin-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(3-pyridinyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.365642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8693616
• LogD (pH = 7.4): -3.0823445
• Log P: -0.79904836
• 摩尔折射率: 73.3497 cm^3
• 极化性: 28.51018 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -1.26
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3