2-(dimethylamino)-8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 686110
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1n(ccn1)CCOC)CC2)N(C)C
• Canonical SMILES: COCCn1ccnc1CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H26N6O2/c1-20(2)15-18-14(23)16(19-15)4-7-21(8-5-16)12-13-17-6-9-22(13)10-11-24-3/h6,9H,4-5,7-8,10-12H2,1-3H3,(H,18,19,23)
• InChIKey: FWOYJLDYPRLWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.463912
• LogD (pH = 7.4): -0.88079494
• Log P: -0.72998345
• 摩尔折射率: 91.6201 cm^3
• 极化性: 34.8695 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.71
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 6