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

• ChemBase编号: 601079
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H28N4O2/c1-14-17(21-13-20-14)18(25)22-10-4-8-19(11-22)9-7-16(24)23(12-19)15-5-2-3-6-15/h13,15H,2-12H2,1H3,(H,20,21)
• InChIKey: NHCXQROLLFEINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5-methyl-3H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46794358
• LogD (pH = 7.4): 0.59718186
• Log P: 0.59929216
• 摩尔折射率: 95.7749 cm^3
• 极化性: 36.57386 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2