2-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

• ChemBase编号: 344399
• 分子式: C17H23F2N3O3S
• 平均质量: 387.4446264
• 单一同位素质量: 387.14281905
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)Cc2cc(c(cc2)F)F)CC1)N(C)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23F2N3O3S/c1-20(2)26(24,25)22-7-5-17(6-8-22)10-16(23)21(12-17)11-13-3-4-14(18)15(19)9-13/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: QCMLLTWQHKAPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• 别名: 2-(3,4-difluorobenzyl)-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3532505
• LogD (pH = 7.4): 0.353252
• Log P: 0.35325202
• 摩尔折射率: 94.0349 cm^3
• 极化性: 36.656063 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2