N-[4-(pyridin-2-yl)butyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 589757
• Molecular Formular: C19H31N3
• Molecular Mass: 301.46954
• Monoisotopic Mass: 301.25179801
• SMILES: N1CCC2(CCC(NCCCCc3ncccc3)CC2)CC1
• Canonical SMILES: C(CCc1ccccn1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H31N3/c1-3-13-21-17(5-1)6-2-4-14-22-18-7-9-19(10-8-18)11-15-20-16-12-19/h1,3,5,13,18,20,22H,2,4,6-12,14-16H2
• InChIKey: TZGMJELVFBAIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyridin-2-yl)butyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[4-(pyridin-2-yl)butyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-(4-pyridin-2-ylbutyl)-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.190678
• LogD (pH = 7.4): -3.213464
• Log P: 2.6120293
• Molar Refractivity: 91.9504 cm^3
• Polarizability: 36.772167 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -1.3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6