3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,5-dichlorophenyl)urea

• ChemBase ID: 413287
• Molecular Formular: C18H23Cl2N5O3
• Molecular Mass: 428.31292
• Monoisotopic Mass: 427.11779498
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1Cl)Cl)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C18H23Cl2N5O3/c19-10-4-5-12(20)14(7-10)24-18(28)22-11-8-15-16(26)23-13(3-1-2-6-21)17(27)25(15)9-11/h4-5,7,11,13,15H,1-3,6,8-9,21H2,(H,23,26)(H2,22,24,28)/t11-,13-,15-/m0/s1
• InChIKey: NXTQPVNADOYOCZ-WHOFXGATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,5-dichlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,5-dichlorophenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(2,5-dichlorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721508
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.273777
• LogD (pH = 7.4): -1.7894248
• Log P: 0.14319496
• Molar Refractivity: 106.7567 cm^3
• Polarizability: 41.136147 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.54
• LOG S: -1.94
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6