(3aS,6aS)-2-[(3-chloropyridin-4-yl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 484369
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(Cl)cncc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1Cl)C(=O)O
• InChI: InChI=1S/C16H22ClN3O3/c1-23-5-4-19-8-13-9-20(11-16(13,10-19)15(21)22)7-12-2-3-18-6-14(12)17/h2-3,6,13H,4-5,7-11H2,1H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: GGFKFMAUXBDYQK-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4870408
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.440573
• LogD (pH = 7.4): -2.2990427
• Log P: -2.2450898
• Molar Refractivity: 87.9617 cm^3
• Polarizability: 34.41785 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -4.41
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6