N-[(1R,3R)-3-aminocyclopentyl]-4-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]benzamide

• ChemBase ID: 852887
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)N[C@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H25N3O3S/c18-15-5-6-16(11-15)19-17(21)14-3-1-13(2-4-14)12-20-7-9-24(22,23)10-8-20/h1-4,15-16H,5-12,18H2,(H,19,21)/t15-,16-/m1/s1
• InChIKey: JLCFSKBKIBIJHD-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-[(1,1-dioxidothiomorpholin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5825322
• LogD (pH = 7.4): -3.0320315
• Log P: -0.56237674
• Molar Refractivity: 93.8742 cm^3
• Polarizability: 37.35338 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -2.18
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4