(3aR,6aS)-5-[2-(azepan-1-yl)acetyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 710699
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CN1CCCCCC1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CN1CCCCCC1)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-2-7-20-12-18(17(24)25)13-21(10-14(18)16(20)23)15(22)11-19-8-5-3-4-6-9-19/h2,14H,1,3-13H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: LLEWGFCRKFVWCL-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[2-(azepan-1-yl)acetyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[2-(azepan-1-yl)acetyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-5-(azepan-1-ylacetyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.902102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7986681
• LogD (pH = 7.4): -2.8343801
• Log P: -2.7938533
• Molar Refractivity: 92.9368 cm^3
• Polarizability: 35.96338 Å^3
• Polar Surface Area: 81.16 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: 1.77
• LOG S: -3.26
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5