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

• ChemBase编号: 752677
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-12-22-19(23-15)20(27)24-8-6-21(7-9-24)11-18(26)25(14-21)13-16-4-3-5-17(10-16)28-2/h3-5,10,12H,6-9,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: ZCQOAFJAOIZIRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6666513
• LogD (pH = 7.4): 0.66837704
• Log P: 0.66845983
• 摩尔折射率: 105.5902 cm^3
• 极化性: 40.207832 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: 1.09
• LOG S: -2.92
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4