N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 506663
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: N1(c2nccnc2C)C[C@@H]([C@H](C1)NC(=O)CNS(=O)(=O)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-10-15(17-6-5-16-10)20-8-12(11-3-4-11)13(9-20)19-14(21)7-18-24(2,22)23/h5-6,11-13,18H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: IBBUOWKMXURHJY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149317
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5214113
• LogD (pH = 7.4): -1.5219088
• Log P: -1.5212219
• Molar Refractivity: 89.2063 cm^3
• Polarizability: 35.01477 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.27
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5