(4aS,8aR)-6-(pyrazin-2-yl)-1-(1,3-thiazol-2-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 672148
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: [C@@]12([C@H](N(Cc3nccs3)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1nccs1
• InChI: InChI=1S/C17H21N5O2S/c23-16(24)17-3-1-7-21(11-15-20-6-9-25-15)13(17)2-8-22(12-17)14-10-18-4-5-19-14/h4-6,9-10,13H,1-3,7-8,11-12H2,(H,23,24)/t13-,17+/m1/s1
• InChIKey: FLPAOJYDUFVRCB-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(pyrazin-2-yl)-1-(1,3-thiazol-2-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(pyrazin-2-yl)-1-(1,3-thiazol-2-ylmethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(2-pyrazinyl)-1-(1,3-thiazol-2-ylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.210184
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8581111
• LogD (pH = 7.4): -1.9564977
• Log P: -1.8600788
• Molar Refractivity: 94.4313 cm^3
• Polarizability: 36.10356 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -5.58
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4