2-methyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 782332
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1n(ccn1)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O/c1-23-13-10-22-19(23)15-25-11-8-21(9-12-25)14-18(20(26)24(2)16-21)17-6-4-3-5-7-17/h3-7,10,13,18H,8-9,11-12,14-16H2,1-2H3
• InChIKey: WZRHAGSDDIMWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09235933
• LogD (pH = 7.4): 1.3762211
• Log P: 1.6543486
• 摩尔折射率: 103.6108 cm^3
• 极化性: 40.031143 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3