N-[(3S,4R)-4-propyl-1-[2-(thiophene-2-sulfonamido)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 494300
• Molecular Formular: C15H23N3O4S2
• Molecular Mass: 373.49082
• Monoisotopic Mass: 373.11299823
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H23N3O4S2/c1-3-5-12-9-18(10-13(12)17-11(2)19)14(20)8-16-24(21,22)15-6-4-7-23-15/h4,6-7,12-13,16H,3,5,8-10H2,1-2H3,(H,17,19)/t12-,13-/m1/s1
• InChIKey: DFNQPENLDQKZRM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-[2-(thiophene-2-sulfonamido)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-[2-(thiophene-2-sulfonamido)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[N-(2-thienylsulfonyl)glycyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20610285
• LogD (pH = 7.4): 0.19031653
• Log P: 0.20630895
• Molar Refractivity: 90.6571 cm^3
• Polarizability: 36.358986 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.44
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6