2-[(3S,4R)-3-cyclopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]-N-methylacetamide

• ChemBase ID: 330891
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2cnccc2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-18-17(23)11-21-9-14(13-4-5-13)15(10-21)20-16(22)7-12-3-2-6-19-8-12/h2-3,6,8,13-15H,4-5,7,9-11H2,1H3,(H,18,23)(H,20,22)/t14-,15+/m1/s1
• InChIKey: BJUMOGDUVWYKRC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[(3S,4R)-3-cyclopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]-N-methylacetamide
• Synonyms: 2-{(3S*,4R*)-3-cyclopropyl-4-[(3-pyridinylacetyl)amino]-1-pyrrolidinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5431123
• LogD (pH = 7.4): -0.8806582
• Log P: -0.5811963
• Molar Refractivity: 87.0806 cm^3
• Polarizability: 34.01959 Å^3
• Polar Surface Area: 74.33 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: -0.34
• LOG S: -1.23
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6