4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 698504
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H26N4O4S/c1-17-8-9-18(13(20)3-2-10-23(15,21)22)11-14(17)5-4-12(19)16-7-6-14/h2-11H2,1H3,(H,16,19)(H2,15,21,22)
• InChIKey: PVLQKEZKCSNGQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.070414
• LogD (pH = 7.4): -3.3058534
• Log P: -2.5995126
• 摩尔折射率: 86.1095 cm^3
• 极化性: 34.420647 Å^3
• 极化表面积: 112.81 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: 2
• Log P: -2.06
• LOG S: -1.28
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 4