(3S,4S)-1-(benzenesulfonyl)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 531157
• Molecular Formular: C21H24N4O4S
• Molecular Mass: 428.50466
• Monoisotopic Mass: 428.15182627
• SMILES: S(=O)(=O)(N1C[C@H](N2CCN(c3nc4c(o3)cccc4)CC2)[C@H](C1)O)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1nc2c(o1)cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O4S/c26-19-15-25(30(27,28)16-6-2-1-3-7-16)14-18(19)23-10-12-24(13-11-23)21-22-17-8-4-5-9-20(17)29-21/h1-9,18-19,26H,10-15H2/t18-,19-/m0/s1
• InChIKey: FWRBGAQNKFRRBI-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5499859
• LogD (pH = 7.4): 2.0597305
• Log P: 2.0722897
• Molar Refractivity: 112.3791 cm^3
• Polarizability: 45.25517 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.21
• LOG S: -3.53
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3