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

• ChemBase编号: 692858
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1n(ccn1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nccn2C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-26-17-22(15-19(21(26)27)18-7-5-4-6-8-18)9-12-25(13-10-22)16-20-23-11-14-24(20)2/h4-8,11,14,19H,3,9-10,12-13,15-17H2,1-2H3
• InChIKey: NVRPUTJAWRVKPV-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]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(1-methylimidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-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): 0.26444876
• LogD (pH = 7.4): 1.733029
• Log P: 2.0111566
• 摩尔折射率: 108.3594 cm^3
• 极化性: 41.87464 Å^3
• 极化表面积: 41.37 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: 2.47
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4