3-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 751670
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)C)CCCn1cncc1
• Canonical SMILES: O=C1N(CCCn2ccnc2)C(=O)C2(N1C)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-17-13(21)19(9-2-8-18-10-7-16-11-18)12(20)14(17)3-5-15-6-4-14/h7,10-11,15H,2-6,8-9H2,1H3
• InChIKey: JPXZUWANGXBBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(imidazol-1-yl)propyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.916228
• LogD (pH = 7.4): -3.7543468
• Log P: -1.1640763
• 摩尔折射率: 77.8416 cm^3
• 极化性: 29.927177 Å^3
• 极化表面积: 70.47 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: -0.78
• LOG S: -1.97
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4