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

• ChemBase编号: 731303
• 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(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N4O/c1-3-25-13-10-23-20(25)16-24-12-9-22(17-24)8-5-11-26(21(22)27)15-19-7-4-6-18(2)14-19/h4,6-7,10,13-14H,3,5,8-9,11-12,15-17H2,1-2H3
• InChIKey: XIBHODFPVKBRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-imidazol-2-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): 0.20059115
• LogD (pH = 7.4): 1.8805006
• Log P: 2.6396265
• 摩尔折射率: 108.7945 cm^3
• 极化性: 41.795662 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4