3-{2,8-diazaspiro[4.5]decan-3-ylformamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 315264
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: c1(NC(=O)CCNC(=O)C2NCC3(C2)CCNCC3)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C15H23N5O2S/c21-12(20-14-18-7-8-23-14)1-4-17-13(22)11-9-15(10-19-11)2-5-16-6-3-15/h7-8,11,16,19H,1-6,9-10H2,(H,17,22)(H,18,20,21)
• InChIKey: CHHREZVWRCZSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,8-diazaspiro[4.5]decan-3-ylformamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{2,8-diazaspiro[4.5]decan-3-ylformamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942075
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -7.025678
• LogD (pH = 7.4): -5.7315965
• Log P: -1.0895864
• Molar Refractivity: 88.6261 cm^3
• Polarizability: 34.271828 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.52
• LOG S: -2.53
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5