(2S)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-phenylbutan-1-one

• ChemBase ID: 693077
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C(=O)[C@H](c2ccccc2)CC)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CC[C@H](C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-4-19(18-9-6-5-7-10-18)20(25)24-14-8-13-23(3)21(17-24)11-15-22(2)16-12-21/h5-7,9-10,19H,4,8,11-17H2,1-3H3/t19-/m0/s1
• InChIKey: XMLKCOIBMZIBRK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-phenylbutan-1-one
• IUPAC Traditional name: (2S)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-phenylbutan-1-one
• Synonyms: 3,7-dimethyl-11-[(2S)-2-phenylbutanoyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5238814
• LogD (pH = 7.4): 0.13251823
• Log P: 2.0966127
• Molar Refractivity: 104.4129 cm^3
• Polarizability: 40.77599 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.74
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3