N-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase ID: 380772
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: N1(c2c(nccn2)N(C)C)C[C@@H]([C@@H](NS(=O)(=O)CCC)C1)C(C)C
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccnc1N(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-6-9-24(22,23)19-14-11-21(10-13(14)12(2)3)16-15(20(4)5)17-7-8-18-16/h7-8,12-14,19H,6,9-11H2,1-5H3/t13-,14+/m1/s1
• InChIKey: AJBVQWFILNHYRW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-isopropylpyrrolidin-3-yl]propane-1-sulfonamide
• Synonyms: N-{(3R*,4S*)-1-[3-(dimethylamino)-2-pyrazinyl]-4-isopropyl-3-pyrrolidinyl}-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.311694
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6498518
• LogD (pH = 7.4): 1.6499596
• Log P: 1.6504381
• Molar Refractivity: 97.752 cm^3
• Polarizability: 37.522884 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.82
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6