(3aR,6aR)-2-{[4-(methylsulfanyl)phenyl]methyl}-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 432382
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnccc1)CN(C2)Cc1ccc(SC)cc1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H25N3O2S/c1-27-19-6-4-16(5-7-19)10-23-12-18-13-24(11-17-3-2-8-22-9-17)15-21(18,14-23)20(25)26/h2-9,18H,10-15H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: VVTROCJKQLYQMR-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-{[4-(methylsulfanyl)phenyl]methyl}-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-{[4-(methylsulfanyl)phenyl]methyl}-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[4-(methylthio)benzyl]-5-(pyridin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2840166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1806743
• LogD (pH = 7.4): -0.65985096
• Log P: -0.4874316
• Molar Refractivity: 109.4849 cm^3
• Polarizability: 42.581547 Å^3
• Polar Surface Area: 56.67 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: 2.16
• LOG S: -4.61
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6