8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 721108
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H36N4O2/c1-28-12-4-9-26-17-22(14-21(26)27)7-10-25(11-8-22)16-19-15-23-20(24-19)13-18-5-2-3-6-18/h15,18H,2-14,16-17H2,1H3,(H,23,24)
• InChIKey: JXASPPDKXNCDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.259268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6932292
• LogD (pH = 7.4): 0.888307
• Log P: 1.3112031
• 摩尔折射率: 111.1203 cm^3
• 极化性: 43.293606 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8