7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 838805
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O3S/c21-14(12-8-17-13(24-12)9-19-5-1-2-6-19)20-7-3-4-16(11-20)10-18-15(22)23-16/h8H,1-7,9-11H2,(H,18,22)
• InChIKey: BFHAQLRFOYCCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7107393
• LogD (pH = 7.4): 0.28874144
• Log P: 0.34179336
• Molar Refractivity: 89.482 cm^3
• Polarizability: 34.404408 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.19
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3