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

• ChemBase ID: 635624
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(Cl)cncc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-16-6-20-5-4-14(16)8-22-10-15-9-21(7-13-2-1-3-13)11-18(15,12-22)17(23)24/h4-6,13,15H,1-3,7-12H2,(H,23,24)/t15-,18-/m1/s1
• InChIKey: SKAWBWAIRSBPHW-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5815747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1827219
• LogD (pH = 7.4): -1.0287433
• Log P: -0.95446694
• Molar Refractivity: 93.4612 cm^3
• Polarizability: 36.647472 Å^3
• Polar Surface Area: 56.67 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: 2.5
• LOG S: -5.96
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5