N-[(3R,4S)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 764790
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c1-13(2)15-11-24(12-17(15)21-14(3)25)18-10-20-9-16(22-18)19(26)23-7-5-4-6-8-23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: VDMGIIFXZVIZGH-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[6-(1-piperidinylcarbonyl)-2-pyrazinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9555864
• LogD (pH = 7.4): 0.9555872
• Log P: 0.9555872
• Molar Refractivity: 100.6543 cm^3
• Polarizability: 38.073826 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.15
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4