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

• ChemBase ID: 326951
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: [C@@]12([C@H](N(Cc3sccc3)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(24)18-5-2-8-21(12-14-3-1-10-25-14)15(18)4-9-22(13-18)16-11-19-6-7-20-16/h1,3,6-7,10-11,15H,2,4-5,8-9,12-13H2,(H,23,24)/t15-,18+/m1/s1
• InChIKey: WQCSXDRLZXTFCN-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5562458
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6950164
• LogD (pH = 7.4): -0.69378954
• Log P: -0.6921526
• Molar Refractivity: 96.7858 cm^3
• Polarizability: 36.947624 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -5.54
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4