(3aS,6aS)-2-propyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 689956
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3c(cc1)CCCC3)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)CCCC2)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-2-9-22-11-18-12-23(14-21(18,13-22)20(25)26)19(24)17-8-7-15-5-3-4-6-16(15)10-17/h7-8,10,18H,2-6,9,11-14H2,1H3,(H,25,26)/t18-,21-/m0/s1
• InChIKey: SWHBDIBIGUSQNJ-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-propyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-propyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-propyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2090034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12716743
• LogD (pH = 7.4): 0.12795465
• Log P: 0.1285467
• Molar Refractivity: 101.3542 cm^3
• Polarizability: 38.641804 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.41
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4