3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 787697
• Molecular Formular: C14H18FN3O3S
• Molecular Mass: 327.3744232
• Monoisotopic Mass: 327.10529067
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H18FN3O3S/c15-12-4-3-9(22(17,20)21)5-10(12)14(19)18-6-11(8-1-2-8)13(16)7-18/h3-5,8,11,13H,1-2,6-7,16H2,(H2,17,20,21)/t11-,13+/m1/s1
• InChIKey: LWKREVFJPRWXMI-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.786369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0557516
• LogD (pH = 7.4): -2.0222075
• Log P: -0.68854195
• Molar Refractivity: 79.5843 cm^3
• Polarizability: 31.181137 Å^3
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.09
• LOG S: -1.97
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 3