5-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 370569
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H22N4O2/c1-9(2)10-7-18(8-12(10)17(3)4)14(20)11-5-16-13(19)6-15-11/h5-6,9-10,12H,7-8H2,1-4H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: NPLSDSBREPKWTP-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5388405
• LogD (pH = 7.4): -0.97561044
• Log P: 0.28372312
• Molar Refractivity: 76.6901 cm^3
• Polarizability: 29.377893 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.15
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3