4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 653156
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: C1(C(=O)N2CCN(Cc3sccc3)CCC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H26N2O3S/c22-17-13-16(19(24-17)6-1-2-7-19)18(23)21-9-4-8-20(10-11-21)14-15-5-3-12-25-15/h3,5,12,16H,1-2,4,6-11,13-14H2
• InChIKey: LITVKIAHOAGEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.25691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3894665
• LogD (pH = 7.4): 1.3624134
• Log P: 1.9915172
• Molar Refractivity: 96.7304 cm^3
• Polarizability: 37.9427 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.16
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3