3-cyclopentyl-1-{2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase ID: 686336
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c1(ncnn1CC)CN1CC2(CN(C(=O)CCC3CCCC3)CCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(C1)CCCN(C2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-26-19(22-17-23-26)14-24-13-11-21(15-24)10-5-12-25(16-21)20(27)9-8-18-6-3-4-7-18/h17-18H,2-16H2,1H3
• InChIKey: PLUCNTBPWXPUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1-{2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC Traditional name: 3-cyclopentyl-1-{2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one
• Synonyms: 7-(3-cyclopentylpropanoyl)-2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.70169806
• LogD (pH = 7.4): 2.0309784
• Log P: 2.1627378
• Molar Refractivity: 119.5839 cm^3
• Polarizability: 41.71073 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.53
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6