5-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 463584
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1cc2n(c(=O)oc2cc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C15H21N3O4S/c1-3-4-10-8-18(9-12(10)16)23(20,21)11-5-6-14-13(7-11)17(2)15(19)22-14/h5-7,10,12H,3-4,8-9,16H2,1-2H3/t10-,12-/m0/s1
• InChIKey: ZHFXCLLPHOJQQV-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-propylpyrrolidin-1-ylsulfonyl]-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2077994
• LogD (pH = 7.4): -1.187406
• Log P: 0.76875454
• Molar Refractivity: 85.4662 cm^3
• Polarizability: 34.16826 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.16
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 3