(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-sulfonamide

• ChemBase ID: 542773
• Molecular Formular: C11H17N3O3S
• Molecular Mass: 271.33598
• Monoisotopic Mass: 271.09906242
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)S(=O)(=O)N
• InChI: InChI=1S/C11H17N3O3S/c1-17-9-4-2-3-8(5-9)10-6-14(7-11(10)12)18(13,15)16/h2-5,10-11H,6-7,12H2,1H3,(H2,13,15,16)/t10-,11+/m1/s1
• InChIKey: WAPKGFIFJORDKZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: (3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-sulfonamide
• Synonyms: (3R*,4S*)-3-amino-4-(3-methoxyphenyl)-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.194454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8248923
• LogD (pH = 7.4): -2.4690986
• Log P: -0.93727744
• Molar Refractivity: 68.126 cm^3
• Polarizability: 27.872492 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.8
• LOG S: -0.8
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 2