(3aS,6aS)-2-cyclopentanecarbonyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 332195
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCCn1nnnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCn1cnnn1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H26N6O3/c24-15(13-4-1-2-5-13)22-9-14-8-21(10-17(14,11-22)16(25)26)6-3-7-23-12-18-19-20-23/h12-14H,1-11H2,(H,25,26)/t14-,17-/m0/s1
• InChIKey: WYCMUWHFOVLFHV-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.152549
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.1482112
• LogD (pH = 7.4): -3.1484463
• Log P: -3.1471574
• Molar Refractivity: 106.9611 cm^3
• Polarizability: 35.948807 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.82
• LOG S: -2.54
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6