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

• ChemBase编号: 740486
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(c(ncc1)C)CC(=O)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)Cn1ccnc1C)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-25-16-21(20-7-5-4-6-8-20)15-23(18-25)9-12-26(13-10-23)22(28)17-27-14-11-24-19(27)2/h4-8,11,14,21H,3,9-10,12-13,15-18H2,1-2H3
• InChIKey: URSPNHOGJGIOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(2-methylimidazol-1-yl)ethanone
• 别名: 2-ethyl-9-[(2-methyl-1H-imidazol-1-yl)acetyl]-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): -2.3999007
• LogD (pH = 7.4): -0.41049242
• Log P: 2.0119376
• 摩尔折射率: 112.9022 cm^3
• 极化性: 43.64579 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: 2.89
• LOG S: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4