N-[(3R,4S)-4-cyclopropyl-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-(pyridin-2-yl)acetamide

• ChemBase ID: 715605
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)N2CCCCC2)C[C@@H]([C@H](C1)NC(=O)Cc1ncccc1)C1CC1
• Canonical SMILES: O=C(Cc1ccccn1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(12-16-6-2-3-9-21-16)22-18-14-24(13-17(18)15-7-8-15)20(26)23-10-4-1-5-11-23/h2-3,6,9,15,17-18H,1,4-5,7-8,10-14H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: ILOUGAUJPINBEW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-(pyridin-2-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-(pyridin-2-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(piperidin-1-ylcarbonyl)pyrrolidin-3-yl]-2-pyridin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0737548
• LogD (pH = 7.4): 1.1006496
• Log P: 1.1010044
• Molar Refractivity: 98.7884 cm^3
• Polarizability: 38.4268 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.37299
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.98
• LOG S: -1.34
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3