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

• ChemBase ID: 615605
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-2-16-20(26)23-11-15(10-17(23)19(25)22-16)21-18(24)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15-17H,2,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16-,17-/m0/s1
• InChIKey: PQLJSDTZTAKJEP-ULQDDVLXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.09
• LOG S: -2.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 96.3478 cm^3
• Polarizability: 38.194294 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.115575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1300672
• LogD (pH = 7.4): 1.1299943
• Log P: 1.1300684