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

• ChemBase编号: 838121
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1c(nc[nH]1)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-18(22-14-21-15)13-24-10-8-20(9-11-24)12-17(19(25)23(20)2)16-6-4-3-5-7-16/h3-7,14,17H,8-13H2,1-2H3,(H,21,22)
• InChIKey: AOQOKYGMKPAQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[(5-methyl-3H-imidazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-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): -1.6080475
• LogD (pH = 7.4): 0.2553634
• Log P: 0.92880625
• 摩尔折射率: 99.2012 cm^3
• 极化性: 38.192215 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3