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

• ChemBase ID: 416435
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCOc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCOc1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-19(2)17(24)21-11-14-10-20(12-18(14,13-21)16(22)23)8-9-25-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: BWOBMVZCVKTILG-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2203407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.299944
• LogD (pH = 7.4): -2.3041763
• Log P: -2.298823
• Molar Refractivity: 92.9512 cm^3
• Polarizability: 36.065063 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.34
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5