N-(3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase ID: 630427
• Molecular Formular: C16H32N4O3S
• Molecular Mass: 360.51528
• Monoisotopic Mass: 360.2195119
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C)C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H32N4O3S/c1-17-12-7-16(8-13-17)14-20(10-5-9-18(16)2)15(21)6-11-19(3)24(4,22)23/h5-14H2,1-4H3
• InChIKey: CTNCEPUNLYLOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• Synonyms: N-[3-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.538021
• LogD (pH = 7.4): -3.890973
• Log P: -1.8748376
• Molar Refractivity: 96.5161 cm^3
• Polarizability: 38.340862 Å^3
• Polar Surface Area: 64.17 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: 0.88
• LOG S: -2.58
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3