(3aS,6aS)-2-(cyclopentylmethyl)-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 691599
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOC)CN(C2)CC1CCCC1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C17H28N2O4/c1-23-7-6-15(20)19-10-14-9-18(8-13-4-2-3-5-13)11-17(14,12-19)16(21)22/h13-14H,2-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: PEHZXAJLLJZLEH-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopentylmethyl)-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopentylmethyl)-5-(3-methoxypropanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopentylmethyl)-5-(3-methoxypropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5240674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3280232
• LogD (pH = 7.4): -2.324529
• Log P: -2.3244514
• Molar Refractivity: 86.2257 cm^3
• Polarizability: 33.836414 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -2.97
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6