3-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 381909
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N[C@@H]3[C@H](NC(C)C)CC3)ccc2)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cccc(c1)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H27N3O3S/c1-13(2)19-16-6-7-17(16)20-18(22)14-4-3-5-15(12-14)21-8-10-25(23,24)11-9-21/h3-5,12-13,16-17,19H,6-11H2,1-2H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: BADPJTFSLRCWFK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]benzamide
• Synonyms: 3-(1,1-dioxido-4-thiomorpholinyl)-N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4465218
• LogD (pH = 7.4): -1.5060152
• Log P: 0.750274
• Molar Refractivity: 98.8367 cm^3
• Polarizability: 38.815083 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.49
• LOG S: -1.05
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5