(3aS,6aS)-2-[(1-benzyl-1H-indol-6-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 614148
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3n(ccc3cc1)Cc1ccccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc2c(c1)n(cc2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H27N3O2/c1-25-14-21-15-26(17-24(21,16-25)23(28)29)12-19-7-8-20-9-10-27(22(20)11-19)13-18-5-3-2-4-6-18/h2-11,21H,12-17H2,1H3,(H,28,29)/t21-,24-/m0/s1
• InChIKey: SXSKHTYVVKMSRL-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7165823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7824266
• LogD (pH = 7.4): -0.053176083
• Log P: 0.44672802
• Molar Refractivity: 114.8661 cm^3
• Polarizability: 45.59731 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -7.28
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5