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

• ChemBase ID: 698504
• Molecular Formular: C14H26N4O4S
• Molecular Mass: 346.44564
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.070414
• LogD (pH = 7.4): -3.3058534
• Log P: -2.5995126
• Molar Refractivity: 86.1095 cm^3
• Polarizability: 34.420647 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.06
• LOG S: -1.28
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4