N-(3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 594615
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(NCCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H26N4O4S/c1-17-9-10-18(13(20)4-7-16-23(2,21)22)11-14(17)5-3-12(19)15-8-6-14/h16H,3-11H2,1-2H3,(H,15,19)
• InChIKey: WLBIJFFVWWXFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-[3-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.287581
• LogD (pH = 7.4): -3.5230584
• Log P: -2.816687
• 摩尔折射率: 86.1274 cm^3
• 极化性: 34.420647 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.38
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3