(3S,4S)-1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase ID: 683692
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(C)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C16H23N3O4S/c1-17(2)14-10-19(11-15(14)20)24(22,23)13-6-3-5-12(9-13)16(21)18-7-4-8-18/h3,5-6,9,14-15,20H,4,7-8,10-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: YZJLWKPDPCWAHM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-4-(dimethylamino)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-4-(dimethylamino)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4185474
• LogD (pH = 7.4): -0.81832796
• Log P: -0.51039237
• Molar Refractivity: 91.4603 cm^3
• Polarizability: 35.754776 Å^3
• Polar Surface Area: 81.16 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: -0.97
• LOG S: -2.26
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3