N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-5-(morpholine-4-sulfonyl)benzamide

• ChemBase ID: 389366
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)N[C@H]2C[C@H](N)CC2)c(cc1)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc(ccc1O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N3O5S/c17-11-1-2-12(9-11)18-16(21)14-10-13(3-4-15(14)20)25(22,23)19-5-7-24-8-6-19/h3-4,10-12,20H,1-2,5-9,17H2,(H,18,21)/t11-,12-/m1/s1
• InChIKey: XNXQIAQRTIPAOV-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-5-(morpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-5-(morpholine-4-sulfonyl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-hydroxy-5-(morpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0361266
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2475195
• LogD (pH = 7.4): -0.9333198
• Log P: -0.8202744
• Molar Refractivity: 92.7364 cm^3
• Polarizability: 36.47508 Å^3
• Polar Surface Area: 121.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.72
• LOG S: -1.93
• Polar Surface Area: 121.96 Å^2
• Rotatable Bonds: 3