4-{3-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]propoxy}benzamide

• ChemBase ID: 710029
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)CCCOc1ccc(C(=O)N)cc1)C(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-13(2)17-11-22(12-18(17)21-14(3)23)9-4-10-25-16-7-5-15(6-8-16)19(20)24/h5-8,13,17-18H,4,9-12H2,1-3H3,(H2,20,24)(H,21,23)/t17-,18+/m0/s1
• InChIKey: FWUGAMLSTHWQTB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3S*,4R*)-3-(acetylamino)-4-isopropylpyrrolidin-1-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.249458
• LogD (pH = 7.4): -0.6336137
• Log P: 0.9257951
• Molar Refractivity: 98.0103 cm^3
• Polarizability: 37.944653 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.98
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8