N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(benzylamino)butanamide

• ChemBase ID: 738910
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CCCNCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)CCCNCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-22-13-18(25)23-12-15(10-16(23)19(22)26)21-17(24)8-5-9-20-11-14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: PGCSVHXAIJJTCL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(benzylamino)butanamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-(benzylamino)butanamide
• Synonyms: 4-(benzylamino)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.024476
• LogD (pH = 7.4): -3.1271703
• Log P: -0.8225958
• Molar Refractivity: 97.3072 cm^3
• Polarizability: 37.978638 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.17
• LOG S: -2.12
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7