3-methyl-7-[5-(propan-2-yl)thiophene-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 838172
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)cc(sc1)C(C)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-11(2)13-7-12(8-22-13)14(19)18-6-4-5-16(10-18)9-17(3)15(20)21-16/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: AGRFJERSYGVVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[5-(propan-2-yl)thiophene-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(5-isopropylthiophene-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(5-isopropyl-3-thienyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.511767
• LogD (pH = 7.4): 2.5117671
• Log P: 2.5117671
• Molar Refractivity: 85.1332 cm^3
• Polarizability: 32.507965 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -3.23
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2