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

• ChemBase ID: 426182
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1)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)c1ccccc1Cl)O
• InChI: InChI=1S/C16H18ClN3O4/c1-8(21)13-16(24)20-7-9(6-12(20)15(23)19-13)18-14(22)10-4-2-3-5-11(10)17/h2-5,8-9,12-13,21H,6-7H2,1H3,(H,18,22)(H,19,23)/t8-,9-,12-,13+/m0/s1
• InChIKey: IGTSWBNQUYIZQX-WTTBSCSTSA-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-chlorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-chlorobenzamide
• Synonyms: 2-chloro-N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4082379
• LogD (pH = 7.4): -0.40955183
• Log P: -0.40822104
• Molar Refractivity: 86.1409 cm^3
• Polarizability: 33.34585 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: -0.17
• LOG S: -1.28
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3