N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 836327
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)N[C@@H]1CN2C(=O)[C@@H](NC(=O)[C@@H]2C1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C)C
• InChI: InChI=1S/C20H31N5O3/c1-7-11(2)16-19(28)25-10-12(8-14(25)18(27)22-16)21-17(26)13-9-15(20(3,4)5)23-24(13)6/h9,11-12,14,16H,7-8,10H2,1-6H3,(H,21,26)(H,22,27)/t11-,12-,14-,16-/m0/s1
• InChIKey: DNXHHPWHEDGLBV-DUPGQFARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-tert-butyl-2-methylpyrazole-3-carboxamide
• Synonyms: 3-tert-butyl-1-methyl-N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.836667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2288392
• LogD (pH = 7.4): 1.2287594
• Log P: 1.2289009
• Molar Refractivity: 116.045 cm^3
• Polarizability: 40.29613 Å^3
• Polar Surface Area: 96.33 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: 2.12
• LOG S: -3.54
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4