(3aR,6aR)-2-(cyclobutylmethyl)-5-(4-methylpyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 503400
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccnc3)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cnccc1C)CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-13-5-6-20-7-16(13)17(23)22-10-15-9-21(8-14-3-2-4-14)11-19(15,12-22)18(24)25/h5-7,14-15H,2-4,8-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: JIPLYJPDTORJKE-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0913346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7249613
• LogD (pH = 7.4): -1.6828107
• Log P: -1.6833965
• Molar Refractivity: 94.0267 cm^3
• Polarizability: 36.003304 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.62
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4