9-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 785147
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H31N3O2/c23-17-6-3-11-24-19(17)7-9-22(10-8-19)14-16-13-20-18(21-16)12-15-4-1-2-5-15/h13,15,17,23H,1-12,14H2,(H,20,21)
• InChIKey: KNKIWVHLJMJAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.184636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27153423
• LogD (pH = 7.4): 1.2192575
• Log P: 1.5186615
• 摩尔折射率: 94.5189 cm^3
• 极化性: 37.178947 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.07
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4