N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 420261
• Molecular Formular: C16H31N3O3S
• Molecular Mass: 345.50064
• Monoisotopic Mass: 345.20861287
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC1CCC2(CC1)CCNCC2)C
• Canonical SMILES: CS(=O)(=O)N1CCOC(C1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H31N3O3S/c1-23(20,21)19-10-11-22-15(13-19)12-18-14-2-4-16(5-3-14)6-8-17-9-7-16/h14-15,17-18H,2-13H2,1H3
• InChIKey: KCUFUOBBLLZRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.815007
• LogD (pH = 7.4): -5.645713
• Log P: -0.36464167
• Molar Refractivity: 90.5975 cm^3
• Polarizability: 37.086437 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3