(3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 337913
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(C)cc(n(c1=O)C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-10-5-11(2)19(4)14(21)13(10)15(22)20-7-12-6-18(3)8-17(12,9-20)16(23)24/h5,12H,6-9H2,1-4H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: UDCWZERJSLWTEC-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.225219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5616608
• LogD (pH = 7.4): -3.56321
• Log P: -3.560451
• Molar Refractivity: 90.4026 cm^3
• Polarizability: 33.884193 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.31
• LOG S: -1.82
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 2