2-(3-methoxypropyl)-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 744644
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCOC)CCC2)c(nc[nH]1)C
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2[nH]cnc2C)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-14-16(20-13-19-14)17(24)22-8-3-6-18(12-22)7-5-15(23)21(11-18)9-4-10-25-2/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: ZHOGGOUGPOANHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(5-methyl-3H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.923173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87377363
• LogD (pH = 7.4): -0.74453574
• Log P: -0.74242544
• 摩尔折射率: 95.2706 cm^3
• 极化性: 36.177757 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.06
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5