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

• ChemBase ID: 372570
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1n(c(nn1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-19-20-16(21(13)2)10-22-8-14-9-23(15-6-4-3-5-7-15)12-18(14,11-22)17(24)25/h14-15H,3-12H2,1-2H3,(H,24,25)/t14-,18-/m0/s1
• InChIKey: IJGMSEPQYPYXLW-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7532198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0418115
• LogD (pH = 7.4): -2.4362304
• Log P: -2.4198318
• Molar Refractivity: 97.1199 cm^3
• Polarizability: 36.968098 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -5.5
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4