8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 652851
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CCC2(CC(=O)NC2)CC1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H28N2O2/c1-13-9-14(2)19(16(4)23)15(3)17(13)11-22-7-5-20(6-8-22)10-18(24)21-12-20/h9H,5-8,10-12H2,1-4H3,(H,21,24)
• InChIKey: IYOXNNLOJRELGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-acetyl-2,4,6-trimethylbenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.62628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55978864
• LogD (pH = 7.4): 1.2055858
• Log P: 2.228853
• 摩尔折射率: 97.7915 cm^3
• 极化性: 37.20527 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.67
• LOG S: -3.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3