tert-butyl 4-[(2-chloroethyl)carbamoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 51303
• Molecular Formular: C15H26ClN3O3S
• Molecular Mass: 363.90324
• Monoisotopic Mass: 363.13834039
• SMILES: N1(C2(CCN(C(=O)OC(C)(C)C)CC2)SCC1)C(=O)NCCCl
• Canonical SMILES: ClCCNC(=O)N1CCSC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H26ClN3O3S/c1-14(2,3)22-13(21)18-8-4-15(5-9-18)19(10-11-23-15)12(20)17-7-6-16/h4-11H2,1-3H3,(H,17,20)
• InChIKey: PMZVZGZFPADSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-chloroethyl)carbamoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-chloroethyl)carbamoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 4-{[(2-chloroethyl)amino]carbonyl}-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

Database IDs

• MDL Number: MFCD16140320
• PubChem SID: 162056066
• PubChem CID: 50853221

CALCULATED PROPERTIES

• Acid pKa: 13.913341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1292503
• LogD (pH = 7.4): 2.1292503
• Log P: 2.1292505
• Molar Refractivity: 91.9798 cm^3
• Polarizability: 36.131096 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%