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

• ChemBase ID: 322310
• 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)c1cc(cc(c1)Cl)Cl)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C18H22Cl2N4O3/c19-11-5-10(6-12(20)7-11)16(25)22-13-8-15-17(26)23-14(3-1-2-4-21)18(27)24(15)9-13/h5-7,13-15H,1-4,8-9,21H2,(H,22,25)(H,23,26)/t13-,14-,15-/m0/s1
• InChIKey: HKDJQIFJGJAIFB-KKUMJFAQSA-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]-3,5-dichlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.51125
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.325043
• LogD (pH = 7.4): -1.7887611
• Log P: 0.015060454
• Molar Refractivity: 102.2954 cm^3
• Polarizability: 39.776485 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: 1.78
• LOG S: -2.16
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6