N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide

• ChemBase ID: 673112
• Molecular Formular: C18H22Cl2N4O3
• Molecular Mass: 413.29828
• Monoisotopic Mass: 412.10689594
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1Cl)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H22Cl2N4O3/c19-11-4-3-5-12(20)15(11)17(26)22-10-8-14-16(25)23-13(6-1-2-7-21)18(27)24(14)9-10/h3-5,10,13-14H,1-2,6-9,21H2,(H,22,26)(H,23,25)/t10-,13-,14-/m0/s1
• InChIKey: OVQLWYWJCNSVNI-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520563
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.325167
• LogD (pH = 7.4): -1.7915653
• Log P: 0.017533893
• Molar Refractivity: 102.2954 cm^3
• Polarizability: 39.80633 Å^3
• Polar Surface Area: 104.53 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: 0.12
• LOG S: -1.82
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6