(2R)-2-amino-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(ethylsulfanyl)propan-1-one

• ChemBase ID: 430257
• Molecular Formular: C15H30N4OS
• Molecular Mass: 314.4899
• Monoisotopic Mass: 314.2140326
• SMILES: N1(C(=O)[C@@H](N)CSCC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCN(C2(C1)CCN(CC2)C)C)N
• InChI: InChI=1S/C15H30N4OS/c1-4-21-11-13(16)14(20)19-10-9-18(3)15(12-19)5-7-17(2)8-6-15/h13H,4-12,16H2,1-3H3/t13-/m0/s1
• InChIKey: WZHLAAIPWMUKJH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(ethylsulfanyl)propan-1-one
• Synonyms: (2R)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-(ethylthio)-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.5274553
• LogD (pH = 7.4): -2.772646
• Log P: -0.4520162
• Molar Refractivity: 90.6788 cm^3
• Polarizability: 35.74936 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.0
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4