2-[(5-acetylthiophen-3-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 822272
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C1(=O)C2(CN(Cc3cc(sc3)C(=O)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1csc(c1)C(=O)C)C1CCCCC1
• InChI: InChI=1S/C21H30N2O2S/c1-16(24)19-12-17(14-26-19)13-22-11-9-21(15-22)8-5-10-23(20(21)25)18-6-3-2-4-7-18/h12,14,18H,2-11,13,15H2,1H3
• InChIKey: LAWPSIQPDBICQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-acetylthiophen-3-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-acetylthiophen-3-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-acetyl-3-thienyl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5653476
• LogD (pH = 7.4): 2.3379147
• Log P: 3.136351
• 摩尔折射率: 105.5205 cm^3
• 极化性: 40.90236 Å^3
• 极化表面积: 40.62 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: 2.97
• LOG S: -4.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4