1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 531280
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)CCn2ncnc2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C21H29N5O/c27-20(8-13-26-18-22-17-23-26)25-14-10-21(16-25)9-4-11-24(15-21)12-7-19-5-2-1-3-6-19/h1-3,5-6,17-18H,4,7-16H2
• InChIKey: LASMPYFDCZCZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 7-(2-phenylethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.6843 cm^3
• Polarizability: 40.98858 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6715002
• LogD (pH = 7.4): -0.20228899
• Log P: 1.6309084

供应商提供(Chembridge)

• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -2.38