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

• ChemBase ID: 643679
• Molecular Formular: C17H21ClN4O4
• Molecular Mass: 380.82604
• Monoisotopic Mass: 380.12513285
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)[C@H](O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C17H21ClN4O4/c1-8-11(18)4-3-5-12(8)20-17(26)19-10-6-13-15(24)21-14(9(2)23)16(25)22(13)7-10/h3-5,9-10,13-14,23H,6-7H2,1-2H3,(H,21,24)(H2,19,20,26)/t9-,10+,13+,14+/m1/s1
• InChIKey: GXOJFSZXAFOUMB-OAACRXHESA-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-(3-chloro-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• Synonyms: N-(3-chloro-2-methylphenyl)-N'-{(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.179334
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.15871683
• LogD (pH = 7.4): 0.1580859
• Log P: 0.15872487
• Molar Refractivity: 95.6434 cm^3
• Polarizability: 36.43593 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: 0.89
• LOG S: -2.53
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3