2-ethyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 849660
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(n(ccn1)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1nccn1C)c1ccccc1
• InChI: InChI=1S/C22H32N4/c1-3-25-16-20(19-7-5-4-6-8-19)15-22(18-25)9-12-26(13-10-22)17-21-23-11-14-24(21)2/h4-8,11,14,20H,3,9-10,12-13,15-18H2,1-2H3
• InChIKey: VYOVYETYGDJMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(1-methylimidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6007662
• LogD (pH = 7.4): 0.018391876
• Log P: 2.7850432
• 摩尔折射率: 108.631 cm^3
• 极化性: 42.148605 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.48
• LOG S: -3.73
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4