4-methyl-9-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 619432
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(C(=O)N2CCC3(OCC(=O)N(C3)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1COC2(CN1C)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H18N4O4/c1-16-8-13(21-7-10(16)18)2-4-17(5-3-13)11(19)9-6-14-12(20)15-9/h6H,2-5,7-8H2,1H3,(H2,14,15,20)
• InChIKey: TUTHYOZTAZHMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 4-methyl-9-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.123453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2681127
• LogD (pH = 7.4): -2.275533
• Log P: -2.2680166
• 摩尔折射率: 73.3618 cm^3
• 极化性: 27.858807 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.41
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 1