N,N-diethyl-8-methyl-2,8-diazaspiro[4.5]decane-2-sulfonamide

• ChemBase编号: 342049
• 分子式: C13H27N3O2S
• 平均质量: 289.43738
• 单一同位素质量: 289.18239812
• SMILES: S(=O)(=O)(N1CC2(CC1)CCN(CC2)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCC2(C1)CCN(CC2)C)CC
• InChI: InChI=1S/C13H27N3O2S/c1-4-15(5-2)19(17,18)16-11-8-13(12-16)6-9-14(3)10-7-13/h4-12H2,1-3H3
• InChIKey: PCEYFAVSLFJLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-8-methyl-2,8-diazaspiro[4.5]decane-2-sulfonamide
• IUPAC传统名: N,N-diethyl-8-methyl-2,8-diazaspiro[4.5]decane-2-sulfonamide
• 别名: N,N-diethyl-8-methyl-2,8-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): -2.8976467
• LogD (pH = 7.4): -1.1534423
• Log P: 0.008891097
• 摩尔折射率: 78.8612 cm^3
• 极化性: 31.585917 Å^3
• 极化表面积: 43.86 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: 0.63
• LOG S: -0.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2