(3aS,6aS)-2-(dimethylcarbamoyl)-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 639136
• Molecular Formular: C18H23N7O3
• Molecular Mass: 385.42032
• Monoisotopic Mass: 385.18623763
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ccc(c2nn[nH]n2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1n[nH]nn1)C(=O)O)N(C)C
• InChI: InChI=1S/C18H23N7O3/c1-23(2)17(28)25-9-14-8-24(10-18(14,11-25)16(26)27)7-12-3-5-13(6-4-12)15-19-21-22-20-15/h3-6,14H,7-11H2,1-2H3,(H,26,27)(H,19,20,21,22)/t14-,18-/m0/s1
• InChIKey: LOLLHJOFPRBFHV-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4540703
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1893897
• LogD (pH = 7.4): -2.252388
• Log P: -2.1891096
• Molar Refractivity: 114.3738 cm^3
• Polarizability: 38.90039 Å^3
• Polar Surface Area: 118.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.98
• LOG S: -2.85
• Polar Surface Area: 118.55 Å^2
• Rotatable Bonds: 4