2-(2-methoxyethyl)-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 478187
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O3/c1-13-10-18-15(19-13)16(23)21-7-3-5-17(12-21)6-4-14(22)20(11-17)8-9-24-2/h10H,3-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: JSLDORYPNZPQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.242489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3466482
• LogD (pH = 7.4): -0.3449243
• Log P: -0.34484142
• 摩尔折射率: 90.0049 cm^3
• 极化性: 34.34933 Å^3
• 极化表面积: 78.53 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: -0.11
• LOG S: -2.85
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4