(3aR,6aR)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 356260
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cnc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-25-17-7-6-14(8-20-17)9-21-10-15-11-22(16-4-2-3-5-16)13-19(15,12-21)18(23)24/h6-8,15-16H,2-5,9-13H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: ZEGKOGAMLDUDHF-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-5-[(6-methoxypyridin-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3902528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5963464
• LogD (pH = 7.4): -1.1637689
• Log P: -0.99065804
• Molar Refractivity: 95.3033 cm^3
• Polarizability: 37.27354 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -5.74
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5