4-{3-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]propoxy}benzamide

• ChemBase ID: 386787
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C[C@H](NC(=O)C)[C@H](C1)CCC)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-3-5-16-12-22(13-18(16)21-14(2)23)10-4-11-25-17-8-6-15(7-9-17)19(20)24/h6-9,16,18H,3-5,10-13H2,1-2H3,(H2,20,24)(H,21,23)/t16-,18-/m0/s1
• InChIKey: QOHUYOCFUTUCNA-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3R*,4S*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.003946
• LogD (pH = 7.4): -0.32859486
• Log P: 1.0833447
• Molar Refractivity: 98.0627 cm^3
• Polarizability: 37.944653 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.13
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9