N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 467488
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1nccnc1)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1cnccn1)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-3-15-13-23(17-6-10-25-11-7-17)14-18(15)22-19(24)5-4-16-12-20-8-9-21-16/h8-9,12,15,17-18H,2-7,10-11,13-14H2,1H3,(H,22,24)/t15-,18-/m0/s1
• InChIKey: OWSUHPPIMLFSCQ-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• Synonyms: N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.174382
• LogD (pH = 7.4): -1.8790472
• Log P: 0.2073607
• Molar Refractivity: 96.6275 cm^3
• Polarizability: 38.12962 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.6
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7