N-[(3S,4R)-4-(propan-2-yl)-1-[3-(pyridin-2-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 824509
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCc1ncccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C17H25N3O2/c1-12(2)15-10-20(11-16(15)19-13(3)21)17(22)8-7-14-6-4-5-9-18-14/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,19,21)/t15-,16+/m0/s1
• InChIKey: YKFQJTKECCZEOJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[3-(pyridin-2-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[3-(2-pyridinyl)propanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48703223
• LogD (pH = 7.4): 0.5325766
• Log P: 0.5331918
• Molar Refractivity: 84.5277 cm^3
• Polarizability: 33.217182 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -0.68
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5