4-{3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 755432
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3C[C@@H](N(C)C)CCCC3)ccc2)CC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C19H29N3O3S/c1-20(2)18-7-3-4-9-22(15-18)19(23)16-6-5-8-17(14-16)21-10-12-26(24,25)13-11-21/h5-6,8,14,18H,3-4,7,9-13,15H2,1-2H3/t18-/m0/s1
• InChIKey: FVCLHTLHDZDVRN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3S)-1-[3-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.232008
• LogD (pH = 7.4): -0.63812125
• Log P: 0.96841663
• Molar Refractivity: 104.7915 cm^3
• Polarizability: 40.652245 Å^3
• Polar Surface Area: 60.93 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: -0.75
• LOG S: -2.64
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3