N-[(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 786110
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-7-15-11-21(12-17(15)19-13(2)22)18(23)14-8-6-9-16(10-14)20(3)4/h6,8-10,15,17H,5,7,11-12H2,1-4H3,(H,19,22)/t15-,17-/m1/s1
• InChIKey: WXDAZHXTVWTHIZ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(dimethylamino)benzoyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.769182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7105167
• LogD (pH = 7.4): 1.7177151
• Log P: 1.7178077
• Molar Refractivity: 92.937 cm^3
• Polarizability: 35.03612 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.03
• LOG S: -2.4
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5