11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 727538
• Molecular Formular: C19H29Cl2N3
• Molecular Mass: 370.35966
• Monoisotopic Mass: 369.1738533
• SMILES: C12(N(CCCN(Cc3c(c(c(cc3)C)Cl)Cl)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C19H29Cl2N3/c1-15-5-6-16(18(21)17(15)20)13-24-10-4-9-23(3)19(14-24)7-11-22(2)12-8-19/h5-6H,4,7-14H2,1-3H3
• InChIKey: HYAZWWVEGDGODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(2,3-dichloro-4-methylbenzyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3857296
• LogD (pH = 7.4): 0.5228821
• Log P: 3.4938076
• Molar Refractivity: 105.5077 cm^3
• Polarizability: 41.070232 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.15
• LOG S: -4.44
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2