N-[(1R,3R)-3-aminocyclopentyl]-2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)benzamide

• ChemBase ID: 849464
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N[C@H]3C[C@H](N)CC3)cccc2)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H23N3O3S/c17-12-5-6-13(11-12)18-16(20)14-3-1-2-4-15(14)19-7-9-23(21,22)10-8-19/h1-4,12-13H,5-11,17H2,(H,18,20)/t12-,13-/m1/s1
• InChIKey: IIHSVVKIORVTFV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(1,1-dioxidothiomorpholin-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4145083
• LogD (pH = 7.4): -2.8653674
• Log P: -0.39572963
• Molar Refractivity: 89.7601 cm^3
• Polarizability: 35.144077 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.59
• LOG S: -1.61
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3