2-[(4-chlorophenyl)methyl]-8-[(4-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 553615
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(nc[nH]1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25ClN4O/c1-15-18(23-14-22-15)12-24-8-6-20(7-9-24)10-19(26)25(13-20)11-16-2-4-17(21)5-3-16/h2-5,14H,6-13H2,1H3,(H,22,23)
• InChIKey: UUFMMOSWCSRAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0481318
• LogD (pH = 7.4): 0.82491297
• Log P: 1.6160363
• 摩尔折射率: 104.003 cm^3
• 极化性: 40.054615 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4