3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea

• ChemBase ID: 702273
• Molecular Formular: C18H22Cl2N4O3
• Molecular Mass: 413.29828
• Monoisotopic Mass: 412.10689594
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1Cl)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C18H22Cl2N4O3/c1-3-9(2)14-17(26)24-8-10(7-13(24)16(25)22-14)21-18(27)23-15-11(19)5-4-6-12(15)20/h4-6,9-10,13-14H,3,7-8H2,1-2H3,(H,22,25)(H2,21,23,27)/t9-,10-,13-,14-/m0/s1
• InChIKey: ZPPZDOAOFJNGPU-NUZBWSBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea
• Synonyms: N-(2,6-dichlorophenyl)-N'-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.715855
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2117236
• LogD (pH = 7.4): 2.2098892
• Log P: 2.211747
• Molar Refractivity: 103.0411 cm^3
• Polarizability: 39.624535 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.74
• LOG S: -3.23
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3