(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-({[4-(propan-2-yl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 517005
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C(C)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H29N3O3/c1-15(2)18-7-3-17(4-8-18)13-25-19-12-22-23(29)26-21(24(30)27(22)14-19)11-16-5-9-20(28)10-6-16/h3-10,15,19,21-22,25,28H,11-14H2,1-2H3,(H,26,29)/t19-,21-,22-/m0/s1
• InChIKey: DSJIPLFANTYXMT-BVSLBCMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-({[4-(propan-2-yl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-isopropylphenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(4-hydroxybenzyl)-7-[(4-isopropylbenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.594345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31624585
• LogD (pH = 7.4): 1.1836923
• Log P: 2.32581
• Molar Refractivity: 115.4372 cm^3
• Polarizability: 45.02821 Å^3
• Polar Surface Area: 81.67 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: 3.18
• LOG S: -2.4
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5