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

• ChemBase ID: 552965
• 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)c1cc(cc(c1)Cl)Cl)C2)[C@@H](O)C
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C16H17Cl2N3O4/c1-7(22)13-16(25)21-6-11(5-12(21)15(24)20-13)19-14(23)8-2-9(17)4-10(18)3-8/h2-4,7,11-13,22H,5-6H2,1H3,(H,19,23)(H,20,24)/t7-,11-,12-,13+/m0/s1
• InChIKey: QPBDXHIQHCMGKS-GIMBAOAISA-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]-3,5-dichlorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide
• Synonyms: 3,5-dichloro-N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.44
• LOG S: -2.16
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.19574893
• LogD (pH = 7.4): 0.18995053
• Log P: 0.19582362
• Molar Refractivity: 90.9457 cm^3
• Polarizability: 35.28465 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.21263
• H Acceptors: 4
• H Donor: 3