(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 765148
• Molecular Formular: C28H38N4O4
• Molecular Mass: 494.62572
• Monoisotopic Mass: 494.28930572
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)OC)CN(CC)CC)COCc1ccccc1
• Canonical SMILES: CCN(Cc1cc(CN[C@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC3=O)COCc2ccccc2)ccc1OC)CC
• InChI: InChI=1S/C28H38N4O4/c1-4-31(5-2)16-22-13-21(11-12-26(22)35-3)15-29-23-14-25-27(33)30-24(28(34)32(25)17-23)19-36-18-20-9-7-6-8-10-20/h6-13,23-25,29H,4-5,14-19H2,1-3H3,(H,30,33)/t23-,24-,25-/m0/s1
• InChIKey: RUMVYJKYUJZZFZ-SDHOMARFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-({3-[(diethylamino)methyl]-4-methoxybenzyl}amino)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9359047
• LogD (pH = 7.4): -0.6243747
• Log P: 1.9201328
• Molar Refractivity: 140.0571 cm^3
• Polarizability: 54.75728 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.47
• LOG S: -1.76
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8