(3aR,6aR)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 729564
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(nc4c(c3)CCC4)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-20-7-12-8-21(10-18(12,9-20)17(23)24)16(22)13-6-11-4-3-5-14(11)19-15(13)25-2/h6,12H,3-5,7-10H2,1-2H3,(H,23,24)/t12-,18-/m1/s1
• InChIKey: LGSXXRTWEMWGSI-KZULUSFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1780124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1034071
• LogD (pH = 7.4): -2.1061392
• Log P: -2.1024492
• Molar Refractivity: 91.6766 cm^3
• Polarizability: 34.809803 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -2.76
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3