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

• ChemBase ID: 704954
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)[C@@H](O)C
• Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C16H20N4O4/c1-9(21)13-15(23)20-8-11(7-12(20)14(22)19-13)18-16(24)17-10-5-3-2-4-6-10/h2-6,9,11-13,21H,7-8H2,1H3,(H,19,22)(H2,17,18,24)/t9-,11-,12-,13+/m0/s1
• InChIKey: MPXQJACLOWCMHM-XYJRDEOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584149
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.95874435
• LogD (pH = 7.4): -0.9589929
• Log P: -0.9587412
• Molar Refractivity: 85.7974 cm^3
• Polarizability: 32.749077 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.07
• LOG S: -0.91
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3