7-{[4-(propan-2-yl)phenyl]methyl}-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 688239
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cccs1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H28N2O2S/c1-17(2)19-8-6-18(7-9-19)15-24-12-4-10-23(22(24)27)11-13-25(16-23)21(26)20-5-3-14-28-20/h3,5-9,14,17H,4,10-13,15-16H2,1-2H3
• InChIKey: PLOHNZLCLCFBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(propan-2-yl)phenyl]methyl}-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(thiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-(2-thienylcarbonyl)-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): 4.1055107
• LogD (pH = 7.4): 4.1055107
• Log P: 4.1055107
• 摩尔折射率: 113.236 cm^3
• 极化性: 43.191154 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3