2-[(3-methoxyphenyl)methyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 630225
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(OC)ccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-19(23-14-22-15)20(27)24-8-6-21(7-9-24)11-18(26)25(13-21)12-16-4-3-5-17(10-16)28-2/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: NDDUUXZRIZUWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(5-methyl-3H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.92397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07947266
• LogD (pH = 7.4): 0.20880422
• Log P: 0.21091604
• 摩尔折射率: 105.9905 cm^3
• 极化性: 40.20377 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4