7-[(2-fluoro-5-methoxyphenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

• ChemBase编号: 468307
• 分子式: C18H26FN3O4S
• 平均质量: 399.4801432
• 单一同位素质量: 399.16280555
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C18H26FN3O4S/c1-20(2)27(24,25)22-10-8-18(13-22)7-4-9-21(17(18)23)12-14-11-15(26-3)5-6-16(14)19/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: TUMFRAUPWFHGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• 别名: 7-(2-fluoro-5-methoxybenzyl)-N,N-dimethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5648117
• LogD (pH = 7.4): 0.56481314
• Log P: 0.5648132
• 摩尔折射率: 100.3335 cm^3
• 极化性: 39.448593 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.51
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2