(4aS,8aR)-1-(carboxymethyl)-6-(3-chloropyridin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 489200
• Molecular Formular: C16H20ClN3O4
• Molecular Mass: 353.8007
• Monoisotopic Mass: 353.11423382
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)c1ncccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)c1ncccc1Cl)C(=O)O
• InChI: InChI=1S/C16H20ClN3O4/c17-11-3-1-6-18-14(11)20-8-4-12-16(10-20,15(23)24)5-2-7-19(12)9-13(21)22/h1,3,6,12H,2,4-5,7-10H2,(H,21,22)(H,23,24)/t12-,16+/m1/s1
• InChIKey: XDZQNXARISLJEX-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(carboxymethyl)-6-(3-chloropyridin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(carboxymethyl)-6-(3-chloropyridin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(carboxymethyl)-6-(3-chloro-2-pyridinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.87
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 2.37

JChem

• Molar Refractivity: 88.3296 cm^3
• Polarizability: 33.938988 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.104831
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1298184
• LogD (pH = 7.4): -4.42644
• Log P: -2.271691