(3aR,6aR)-2-[(4-butylphenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 437986
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccc(cc1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4S/c1-3-4-5-15-6-8-16(9-7-15)10-20-11-17-12-21(26(2,24)25)14-19(17,13-20)18(22)23/h6-9,17H,3-5,10-14H2,1-2H3,(H,22,23)/t17-,19-/m1/s1
• InChIKey: APKMFEQCWAZBMY-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0190098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99007386
• LogD (pH = 7.4): -1.0029505
• Log P: -0.98965657
• Molar Refractivity: 100.9867 cm^3
• Polarizability: 40.100643 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -6.81
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6