N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide

• ChemBase ID: 622606
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c3c(ccc1)cccc3)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-2-6-17-21(27)24-12-14(11-18(24)20(26)23-17)22-19(25)16-10-5-8-13-7-3-4-9-15(13)16/h3-5,7-10,14,17-18H,2,6,11-12H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-/m0/s1
• InChIKey: SOPUPOSUZMDQEQ-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-1-carboxamide
• Synonyms: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.144584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.574636
• LogD (pH = 7.4): 1.5745678
• Log P: 1.574637
• Molar Refractivity: 100.9488 cm^3
• Polarizability: 40.038395 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -2.9
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2