N-[3-(1H-indol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 558970
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: n1(ccc2c1cccc2)CCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H28N2O2/c1-2-5-19-17(4-1)6-12-22(19)11-3-10-21-18-7-13-24-20(16-18)8-14-23-15-9-20/h1-2,4-6,12,18,21H,3,7-11,13-16H2
• InChIKey: IIPSJMCMUIQWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[3-(1H-indol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3978146
• LogD (pH = 7.4): -1.0510311
• Log P: 1.8373811
• Molar Refractivity: 96.4716 cm^3
• Polarizability: 39.0317 Å^3
• Polar Surface Area: 35.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.65
• Polar Surface Area: 35.42 Å^2
• Rotatable Bonds: 5