4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 626619
• Molecular Formular: C16H24N2O3S2
• Molecular Mass: 356.50336
• Monoisotopic Mass: 356.12283464
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCN(Cc3sccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H24N2O3S2/c19-16(14-4-11-23(20,21)12-5-14)18-7-2-6-17(8-9-18)13-15-3-1-10-22-15/h1,3,10,14H,2,4-9,11-13H2
• InChIKey: OGOLQKVQFSXCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.790823
• LogD (pH = 7.4): 0.20836227
• Log P: 0.26136068
• Molar Refractivity: 92.7825 cm^3
• Polarizability: 36.572746 Å^3
• Polar Surface Area: 57.69 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: 0.4
• LOG S: -2.14
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3