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

• ChemBase ID: 494116
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCc1ncccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-2-9-20-11-18(17(24)25)12-21(10-14(18)16(20)23)15(22)7-6-13-5-3-4-8-19-13/h2-5,8,14H,1,6-7,9-12H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: DPBYOKLWBFIQLT-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(pyridin-2-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(pyridin-2-yl)propanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-1-oxo-5-(3-pyridin-2-ylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8185263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9281139
• LogD (pH = 7.4): -3.5102851
• Log P: -1.2533976
• Molar Refractivity: 89.507 cm^3
• Polarizability: 34.656776 Å^3
• Polar Surface Area: 90.81 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: 0.69
• LOG S: -0.99
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 6