2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 820667
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2n(c(nc2)C)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C22H30N4O/c1-17-6-4-7-19(12-17)14-26-10-5-8-22(21(26)27)9-11-25(16-22)15-20-13-23-18(2)24(20)3/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: SARWQRPNUZXLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,3-dimethylimidazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1832811
• LogD (pH = 7.4): 0.73817176
• Log P: 2.252718
• 摩尔折射率: 109.0371 cm^3
• 极化性: 41.716675 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.21
• LOG S: -3.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4