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

• ChemBase ID: 853123
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H25N3O4/c1-4-11(2)16-19(25)22-10-13(9-15(22)18(24)21-16)20-17(23)12-6-5-7-14(8-12)26-3/h5-8,11,13,15-16H,4,9-10H2,1-3H3,(H,20,23)(H,21,24)/t11-,13-,15-,16-/m0/s1
• InChIKey: TWKAHYQEKYUAFW-MZGVZZPPSA-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-methoxybenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-methoxybenzamide
• Synonyms: 3-methoxy-N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8297615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7924599
• LogD (pH = 7.4): 0.7923188
• Log P: 0.7924618
• Molar Refractivity: 95.4334 cm^3
• Polarizability: 36.942036 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.13
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3