(3aS,6aS)-2-(5-chloro-2-fluorobenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 566228
• Molecular Formular: C19H22ClFN2O3
• Molecular Mass: 380.8409832
• Monoisotopic Mass: 380.13029847
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccc(c3)Cl)F)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)F
• InChI: InChI=1S/C19H22ClFN2O3/c20-13-5-6-16(21)15(7-13)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1
• InChIKey: FBSYCSVVFIIUGI-BUXKBTBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(5-chloro-2-fluorobenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(5-chloro-2-fluorobenzoyl)-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(5-chloro-2-fluorobenzoyl)-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1224544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1028072
• LogD (pH = 7.4): -0.10137619
• Log P: -0.101369515
• Molar Refractivity: 96.0338 cm^3
• Polarizability: 36.754368 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.84
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3