(3aR,6aR)-2-cyclopentyl-5-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 733957
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-7-21-17(14(2)18(13)24)10-22-8-15-9-23(16-5-3-4-6-16)12-20(15,11-22)19(25)26/h7,15-16H,3-6,8-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m1/s1
• InChIKey: FOEOIFPTULGSMF-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7225442
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1671808
• LogD (pH = 7.4): -1.2346911
• Log P: -1.1937987
• Molar Refractivity: 101.503 cm^3
• Polarizability: 38.94733 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -5.83
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4