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

• ChemBase ID: 499689
• Molecular Formular: C16H17Cl2N3O4
• Molecular Mass: 386.22988
• Monoisotopic Mass: 385.0596114
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1Cl)C2)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C16H17Cl2N3O4/c1-7(22)13-16(25)21-6-8(5-11(21)14(23)20-13)19-15(24)12-9(17)3-2-4-10(12)18/h2-4,7-8,11,13,22H,5-6H2,1H3,(H,19,24)(H,20,23)/t7-,8-,11-,13+/m0/s1
• InChIKey: USCNZCYVFMQJRR-NIUIZCCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.225522
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1957512
• LogD (pH = 7.4): 0.19012086
• Log P: 0.19582362
• Molar Refractivity: 90.9457 cm^3
• Polarizability: 35.31386 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.22
• LOG S: -1.82
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3