2-cyclobutyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 682859
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(CC1)C1CCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCC1
• InChI: InChI=1S/C20H28N2O/c1-16-5-2-6-17(13-16)14-21-11-4-9-20(19(21)23)10-12-22(15-20)18-7-3-8-18/h2,5-6,13,18H,3-4,7-12,14-15H2,1H3
• InChIKey: ADGCAZMWZVIWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclobutyl-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18606499
• LogD (pH = 7.4): 0.54783326
• Log P: 3.2901063
• 摩尔折射率: 94.067 cm^3
• 极化性: 36.592323 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3