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

• ChemBase编号: 688443
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(ccn1)C)CN1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C22H30N4O/c1-24-15-11-23-20(24)17-25-13-9-22(10-14-25)16-21(27)26(18-22)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,11,15H,5,8-10,12-14,16-18H2,1H3
• InChIKey: IYGBWBRDDSYPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(1-methylimidazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3344317
• LogD (pH = 7.4): 1.7542436
• Log P: 1.9906927
• 摩尔折射率: 108.3089 cm^3
• 极化性: 41.87641 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6