2-[(3R,4S)-3-[(morpholine-4-sulfonyl)amino]-4-propylpyrrolidin-1-yl]acetamide

• ChemBase ID: 844010
• Molecular Formular: C13H26N4O4S
• Molecular Mass: 334.43494
• Monoisotopic Mass: 334.16747633
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CC(=O)N)CCC)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCOCC1)CC(=O)N
• InChI: InChI=1S/C13H26N4O4S/c1-2-3-11-8-16(10-13(14)18)9-12(11)15-22(19,20)17-4-6-21-7-5-17/h11-12,15H,2-10H2,1H3,(H2,14,18)/t11-,12-/m0/s1
• InChIKey: NROSAPSGGUSJGO-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-[(morpholine-4-sulfonyl)amino]-4-propylpyrrolidin-1-yl]acetamide
• IUPAC Traditional name: 2-[(3R,4S)-3-[(morpholine-4-sulfonyl)amino]-4-propylpyrrolidin-1-yl]acetamide
• Synonyms: 2-{(3R*,4S*)-3-[(4-morpholinylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4957054
• LogD (pH = 7.4): -1.5758332
• Log P: -1.5324281
• Molar Refractivity: 82.7171 cm^3
• Polarizability: 33.571587 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -1.81
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5