(3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 624487
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CN1Cc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O4/c1-22(2)20(29)25-11-17-10-24(13-21(17,14-25)19(27)28)18(26)12-23-8-7-15-5-3-4-6-16(15)9-23/h3-6,17H,7-14H2,1-2H3,(H,27,28)/t17-,21-/m0/s1
• InChIKey: YILDHGSRLORJKN-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.915637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9624186
• LogD (pH = 7.4): -3.2980537
• Log P: -2.9729302
• Molar Refractivity: 108.0214 cm^3
• Polarizability: 41.322807 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.49
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3