N,N-dimethyl-6-oxo-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-sulfonamide

• ChemBase编号: 858731
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CC1)N(C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)N(C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H31N3O3S/c1-16(2)18-8-6-17(7-9-18)14-22-12-5-10-20(19(22)24)11-13-23(15-20)27(25,26)21(3)4/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: SIKCNMHJXYAECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-oxo-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-sulfonamide
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• 别名: 7-(4-isopropylbenzyl)-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8247901
• LogD (pH = 7.4): 1.8247917
• Log P: 1.8247917
• 摩尔折射率: 107.8447 cm^3
• 极化性: 42.622303 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2