N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide

• ChemBase ID: 712333
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@@H](NC(=O)C2(CCNCC2)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(C)CCNCC1)c1cnc(c(n1)C)C)C
• InChI: InChI=1S/C20H33N5O/c1-13(2)16-11-25(18-10-22-14(3)15(4)23-18)12-17(16)24-19(26)20(5)6-8-21-9-7-20/h10,13,16-17,21H,6-9,11-12H2,1-5H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: CHVNOYZCYYGPOM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-isopropylpyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(5,6-dimethyl-2-pyrazinyl)-4-isopropyl-3-pyrrolidinyl]-4-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.501454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8817154
• LogD (pH = 7.4): -1.2766212
• Log P: 1.3437109
• Molar Refractivity: 104.1281 cm^3
• Polarizability: 40.26399 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.36
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4