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

• ChemBase ID: 359833
• Molecular Formular: C16H30N4O4S
• Molecular Mass: 374.4988
• Monoisotopic Mass: 374.19877646
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C)C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H30N4O4S/c1-17-10-8-16(7-5-14(17)21)13-20(12-11-18(16)2)15(22)6-9-19(3)25(4,23)24/h5-13H2,1-4H3
• InChIKey: NORRTKBVVLQIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(3-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• Synonyms: N-[3-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.673871
• LogD (pH = 7.4): -2.9368248
• Log P: -2.369335
• Molar Refractivity: 95.9208 cm^3
• Polarizability: 38.07743 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.11
• LOG S: -3.15
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3