3-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea

• ChemBase ID: 375194
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)[C@H](O)C
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C20H22N4O4/c1-11(25)17-19(27)24-10-13(9-16(24)18(26)23-17)21-20(28)22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13,16-17,25H,9-10H2,1H3,(H,23,26)(H2,21,22,28)/t11-,13+,16+,17+/m1/s1
• InChIKey: NTHGAPYDLSTSBI-DTJGQCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea
• Synonyms: N-{(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-1-naphthylurea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.1
• LOG S: -2.52
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 4

JChem

• Molar Refractivity: 102.2476 cm^3
• Polarizability: 40.170883 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.696281
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.030733118
• LogD (pH = 7.4): 0.030541023
• Log P: 0.03073557