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

• ChemBase编号: 750470
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2ncccc2)ccc1)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-2-25-20(27)23-19(26)21(25)9-12-24(13-10-21)15-16-6-5-7-17(14-16)18-8-3-4-11-22-18/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H,23,26,27)
• InChIKey: HUTMUHLHEJUXJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.496244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2222792
• LogD (pH = 7.4): 0.45257288
• Log P: 1.743271
• 摩尔折射率: 103.4022 cm^3
• 极化性: 41.281895 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4