2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 766018
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)OC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-5-3-18(4-6-20)14-25-11-2-9-22(15-25)10-7-21(27)26(16-22)12-8-19-13-23-17-24-19/h3-6,13,17H,2,7-12,14-16H2,1H3,(H,23,24)
• InChIKey: XBZUEHJERGJRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0530038
• LogD (pH = 7.4): 0.4046426
• Log P: 1.7219099
• 摩尔折射率: 109.8166 cm^3
• 极化性: 42.625877 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6