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

• ChemBase ID: 610052
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)CCCn1nnnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)CCCn1cnnn1
• InChI: InChI=1S/C17H28N6O2/c24-16(25)17-11-21(7-4-8-23-13-18-19-20-23)9-14(17)10-22(12-17)15-5-2-1-3-6-15/h13-15H,1-12H2,(H,24,25)/t14-,17-/m0/s1
• InChIKey: KSHJIWQNVYDTPJ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5728817
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.9258122
• LogD (pH = 7.4): -3.1522071
• Log P: -2.2538207
• Molar Refractivity: 107.1029 cm^3
• Polarizability: 36.200726 Å^3
• Polar Surface Area: 87.38 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: 1.97
• LOG S: -5.49
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6