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

• ChemBase ID: 495158
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)CSCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C26H25N3O3S/c30-24(20-11-10-18-8-4-5-9-19(18)12-20)27-21-13-23-25(31)28-22(26(32)29(23)14-21)16-33-15-17-6-2-1-3-7-17/h1-12,21-23H,13-16H2,(H,27,30)(H,28,31)/t21-,22-,23-/m0/s1
• InChIKey: LPGGZRIWKPWUEU-VABKMULXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• Synonyms: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.024864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.663801
• LogD (pH = 7.4): 2.663711
• Log P: 2.6638024
• Molar Refractivity: 128.8629 cm^3
• Polarizability: 50.854527 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -4.93
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6