N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 628223
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2nccnc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C15H23N5O2/c1-4-20(5-2)15(22)13-8-11(10-19(13)3)18-14(21)12-9-16-6-7-17-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: XLHIAESTLGUENE-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6167145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2317445
• LogD (pH = 7.4): -1.0730304
• Log P: -0.99112093
• Molar Refractivity: 82.8757 cm^3
• Polarizability: 31.829426 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.17
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5