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

• ChemBase编号: 556170
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S(=O)(=O)(N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H33N3O2S/c1-17(2)19-8-6-18(7-9-19)14-22-12-5-10-20(15-22)11-13-23(16-20)26(24,25)21(3)4/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: OEWSNLRMGPKEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-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-2,7-diazaspiro[4.5]decane-2-sulfonamide
• 别名: 7-(4-isopropylbenzyl)-N,N-dimethyl-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): -0.21908964
• LogD (pH = 7.4): 1.5550447
• Log P: 2.420665
• 摩尔折射率: 108.0134 cm^3
• 极化性: 42.93298 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.25
• LOG S: -2.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3