4-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 557148
• Molecular Formular: C14H26N2O3S
• Molecular Mass: 302.43284
• Monoisotopic Mass: 302.1664137
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@@H](N(C)C)CCCC2)CC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C14H26N2O3S/c1-15(2)13-5-3-4-8-16(11-13)14(17)12-6-9-20(18,19)10-7-12/h12-13H,3-11H2,1-2H3/t13-/m0/s1
• InChIKey: XQAKFZCYJQWRKN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: (3S)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.442462
• LogD (pH = 7.4): -0.7675695
• Log P: -0.35429543
• Molar Refractivity: 80.1958 cm^3
• Polarizability: 31.991978 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.27
• LOG S: -2.48
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2