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

• ChemBase ID: 346476
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O2/c1-12(24)20-16-11-23(10-14(16)13-4-5-13)17-9-19-8-15(21-17)18(25)22-6-2-3-7-22/h8-9,13-14,16H,2-7,10-11H2,1H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: DAHZKJPGAHYPSH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04729178
• LogD (pH = 7.4): 0.047292627
• Log P: 0.047292646
• Molar Refractivity: 94.2511 cm^3
• Polarizability: 35.52014 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: 0.48
• LOG S: -2.11
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4