N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 422985
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: CC(n1c(CNC2CCOC3(C2)CCOCC3)nc2c1cccc2)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)23-18-6-4-3-5-17(18)22-19(23)14-21-16-7-10-25-20(13-16)8-11-24-12-9-20/h3-6,15-16,21H,7-14H2,1-2H3
• InChIKey: HONWVAVGNJHWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[(1-isopropyl-1H-benzimidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0574844
• LogD (pH = 7.4): 0.6207403
• Log P: 1.7342192
• Molar Refractivity: 98.4482 cm^3
• Polarizability: 39.967613 Å^3
• Polar Surface Area: 48.31 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: 2.87
• LOG S: -3.16
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4