(3R)-1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}pyrrolidin-3-ol

• ChemBase ID: 774103
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)N2[C@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C17H24N2O5S/c1-24-12-14-5-3-8-19(14)17(21)13-4-2-6-16(10-13)25(22,23)18-9-7-15(20)11-18/h2,4,6,10,14-15,20H,3,5,7-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: VFQROCXZZPOLNH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}pyrrolidin-3-ol
• Synonyms: (3R)-1-[(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)sulfonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0013099442
• LogD (pH = 7.4): 0.0013100061
• Log P: 0.0013100246
• Molar Refractivity: 93.9947 cm^3
• Polarizability: 36.786945 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -2.34
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4