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

• ChemBase编号: 467068
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(n(ccn1)CC)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C22H32N4/c1-3-26-13-10-23-21(26)16-25-12-9-22(18-25)8-5-11-24(17-22)15-20-7-4-6-19(2)14-20/h4,6-7,10,13-14H,3,5,8-9,11-12,15-18H2,1-2H3
• InChIKey: OUGUNZMIATUPPK-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]decane
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0603089
• LogD (pH = 7.4): 0.96527237
• Log P: 3.2354999
• 摩尔折射率: 108.9632 cm^3
• 极化性: 42.14633 Å^3
• 极化表面积: 24.3 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: 3.69
• LOG S: -2.76
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4