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

• ChemBase编号: 516863
• 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)CCc1n(ccn1)C
• Canonical SMILES: O=C1N(CCc2nccn2C)C(=O)C2(N1C)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-17-10-8-16-11(17)3-9-19-12(20)14(18(2)13(19)21)4-6-15-7-5-14/h8,10,15H,3-7,9H2,1-2H3
• InChIKey: SSVWPCANZFMREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-[2-(1-methylimidazol-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-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): -4.930434
• LogD (pH = 7.4): -3.5489914
• Log P: -0.99110466
• 摩尔折射率: 77.5262 cm^3
• 极化性: 29.848919 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.92
• LOG S: -1.85
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3