(3aS,6aS)-2-(1H-indol-4-ylmethyl)-5-[3-(methylsulfanyl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 742654
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3c([nH]cc3)ccc1)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CN(C2)Cc1cccc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H27N3O2S/c1-26-9-3-8-22-11-16-12-23(14-20(16,13-22)19(24)25)10-15-4-2-5-18-17(15)6-7-21-18/h2,4-7,16,21H,3,8-14H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: ZUVMDYKLVBBMFZ-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1H-indol-4-ylmethyl)-5-[3-(methylsulfanyl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1H-indol-4-ylmethyl)-5-[3-(methylsulfanyl)propyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1H-indol-4-ylmethyl)-5-[3-(methylthio)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9969332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1810715
• LogD (pH = 7.4): -1.4094844
• Log P: -0.5115077
• Molar Refractivity: 107.1941 cm^3
• Polarizability: 42.802116 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -6.33
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 7