N,N-dimethyl-3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propane-1-sulfonamide

• ChemBase编号: 704530
• 分子式: C15H30N4O3S
• 平均质量: 346.4887
• 单一同位素质量: 346.20386184
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCCS(=O)(=O)N(C)C)CCN2C
• InChI: InChI=1S/C15H30N4O3S/c1-17(2)23(21,22)12-4-9-19-11-10-18(3)15(13-19)6-5-14(20)16-8-7-15/h4-13H2,1-3H3,(H,16,20)
• InChIKey: RMBLLGQQIUFBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propane-1-sulfonamide
• 别名: N,N-dimethyl-3-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.305424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.992007
• LogD (pH = 7.4): -3.4767344
• Log P: -1.717623
• 摩尔折射率: 91.6328 cm^3
• 极化性: 36.506 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.04
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4