11-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 468823
• Molecular Formular: C23H39N3O
• Molecular Mass: 373.57526
• Monoisotopic Mass: 373.30931288
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1C)OC)C(C)C)C)CCN(CC2)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C23H39N3O/c1-18(2)21-15-20(19(3)14-22(21)27-6)16-26-11-7-10-25(5)23(17-26)8-12-24(4)13-9-23/h14-15,18H,7-13,16-17H2,1-6H3
• InChIKey: KJFMJIIWPZEXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(5-isopropyl-4-methoxy-2-methylbenzyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5940797
• LogD (pH = 7.4): 0.3292143
• Log P: 3.373056
• Molar Refractivity: 116.5521 cm^3
• Polarizability: 45.316776 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -4.62
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4