11-(3,5-dichloro-4-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 614405
• Molecular Formular: C19H27Cl2N3O
• Molecular Mass: 384.34318
• Monoisotopic Mass: 383.15311786
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C19H27Cl2N3O/c1-14-16(20)11-15(12-17(14)21)18(25)24-8-4-7-23(3)19(13-24)5-9-22(2)10-6-19/h11-12H,4-10,13H2,1-3H3
• InChIKey: KGXCNBXQSXTSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3,5-dichloro-4-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(3,5-dichloro-4-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(3,5-dichloro-4-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.671028
• LogD (pH = 7.4): 0.9864901
• Log P: 2.850403
• Molar Refractivity: 105.8368 cm^3
• Polarizability: 40.524403 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -5.2
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1