N3-{1,9-dioxaspiro[5.5]undecan-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 319360
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C12(OCCC(C1)NCCCNc1cnccc1)CCOCC2
• Canonical SMILES: C(CNc1cccnc1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H27N3O2/c1-3-16(14-18-7-1)20-9-2-8-19-15-4-10-22-17(13-15)5-11-21-12-6-17/h1,3,7,14-15,19-20H,2,4-6,8-13H2
• InChIKey: DZXQLCYIBSGVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{1,9-dioxaspiro[5.5]undecan-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-{1,9-dioxaspiro[5.5]undecan-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[3-(pyridin-3-ylamino)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7710881
• LogD (pH = 7.4): -3.0203185
• Log P: -0.22995125
• Molar Refractivity: 88.5253 cm^3
• Polarizability: 34.121437 Å^3
• Polar Surface Area: 55.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -1.63
• Polar Surface Area: 55.41 Å^2
• Rotatable Bonds: 6