2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase ID: 840382
• Molecular Formular: C16H22FN3O3S
• Molecular Mass: 355.4275832
• Monoisotopic Mass: 355.1365908
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)NCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22FN3O3S/c1-10-6-12(17)4-5-15(10)24(22,23)19-7-16(21)20-8-13(11-2-3-11)14(18)9-20/h4-6,11,13-14,19H,2-3,7-9,18H2,1H3/t13-,14+/m1/s1
• InChIKey: OQVVYLATNHILHU-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethanesulfonamido
• Synonyms: N-{2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-4-fluoro-2-methylbenzenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.051302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5011582
• LogD (pH = 7.4): -1.4847013
• Log P: 0.112325765
• Molar Refractivity: 88.3506 cm^3
• Polarizability: 34.96665 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4