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

• ChemBase ID: 753502
• Molecular Formular: C23H25ClN4O4
• Molecular Mass: 456.922
• Monoisotopic Mass: 456.15643298
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)C)COCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25ClN4O4/c1-14-9-16(24)7-8-18(14)27-23(31)25-17-10-20-21(29)26-19(22(30)28(20)11-17)13-32-12-15-5-3-2-4-6-15/h2-9,17,19-20H,10-13H2,1H3,(H,26,29)(H2,25,27,31)/t17-,19-,20-/m0/s1
• InChIKey: ZBTDUNCCMROGJI-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.593607
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1097465
• LogD (pH = 7.4): 2.1095033
• Log P: 2.1097496
• Molar Refractivity: 120.5884 cm^3
• Polarizability: 46.009415 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.18
• LOG S: -4.05
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6