2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 614692
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(CC1)CNCCC2
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H23N5OS/c1-20-12-18-19-15(20)23-14-4-3-13(22-14)9-21-8-6-16(11-21)5-2-7-17-10-16/h3-4,12,17H,2,5-11H2,1H3
• InChIKey: MSWODAPGDPCTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3925383
• LogD (pH = 7.4): -1.6301365
• Log P: 1.2466685
• Molar Refractivity: 93.9569 cm^3
• Polarizability: 35.72758 Å^3
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.08
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4