N2-{3-azaspiro[5.5]undecan-9-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 542269
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: N1CCC2(CCC(NCCNc3cnccc3)CC2)CC1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCCNc1cccnc1
• InChI: InChI=1S/C17H28N4/c1-2-16(14-19-9-1)21-13-12-20-15-3-5-17(6-4-15)7-10-18-11-8-17/h1-2,9,14-15,18,20-21H,3-8,10-13H2
• InChIKey: XXYMSZZLLDFKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{3-azaspiro[5.5]undecan-9-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{3-azaspiro[5.5]undecan-9-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-3-azaspiro[5.5]undec-9-yl-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.58708
• LogD (pH = 7.4): -4.1489563
• Log P: 1.1103406
• Molar Refractivity: 88.0874 cm^3
• Polarizability: 34.283207 Å^3
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.67
• LOG S: -0.87
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 5