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

• ChemBase ID: 757315
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: [C@]12(CN(c3nc4c(cc3)cccc4)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-17(23)18-9-3-10-19-15(18)8-11-21(12-18)16-7-6-13-4-1-2-5-14(13)20-16/h1-2,4-7,15,19H,3,8-12H2,(H,22,23)/t15-,18+/m1/s1
• InChIKey: OLBRRLKSJNQMMD-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(quinolin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(quinolin-2-yl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(2-quinolinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5031772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31315926
• LogD (pH = 7.4): 0.12951621
• Log P: 0.13541321
• Molar Refractivity: 88.2237 cm^3
• Polarizability: 35.23244 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -4.54
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2