3-(pyridazin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 848850
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nnccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cccnn1)CCNCC2
• InChI: InChI=1S/C12H15N5O2/c18-10-12(3-6-13-7-4-12)15-11(19)17(10)8-9-2-1-5-14-16-9/h1-2,5,13H,3-4,6-8H2,(H,15,19)
• InChIKey: MORNUTJUCUEHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridazin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(pyridazin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-pyridazinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.053567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.965505
• LogD (pH = 7.4): -4.2676105
• Log P: -2.1441386
• 摩尔折射率: 67.9358 cm^3
• 极化性: 25.82457 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.8
• LOG S: -0.88
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2