2-cyclopentyl-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448075
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H26N4O3/c23-15-6-8-18(12-22(15)13-4-1-2-5-13)7-3-9-21(11-18)16(24)14-10-19-17(25)20-14/h10,13H,1-9,11-12H2,(H2,19,20,25)
• InChIKey: PSXNHHREMOIZRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2952161
• LogD (pH = 7.4): 0.2877955
• Log P: 0.2953135
• 摩尔折射率: 92.6868 cm^3
• 极化性: 35.54296 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2