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

• ChemBase ID: 700189
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1cc2n(c(=O)oc2cc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C17H25N3O4S/c1-5-6-12-10-20(11-15(12)18(2)3)25(22,23)13-7-8-16-14(9-13)19(4)17(21)24-16/h7-9,12,15H,5-6,10-11H2,1-4H3/t12-,15-/m1/s1
• InChIKey: SAUAKMVJFXGQRO-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0641196
• LogD (pH = 7.4): 0.70997375
• Log P: 1.5843829
• Molar Refractivity: 95.5355 cm^3
• Polarizability: 37.832836 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -2.98
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 4