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

• ChemBase ID: 563870
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: [C@@]12([C@H](N(Cc3ccncc3)CCC2)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c25-17(26)19-6-1-11-23(13-15-3-9-20-10-4-15)16(19)5-12-24(14-19)18-21-7-2-8-22-18/h2-4,7-10,16H,1,5-6,11-14H2,(H,25,26)/t16-,19+/m1/s1
• InChIKey: MQKACYMRNASJQB-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(pyridin-4-ylmethyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(pyridin-4-ylmethyl)-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(4-pyridinylmethyl)-6-(2-pyrimidinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4649513
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2328473
• LogD (pH = 7.4): -1.2341783
• Log P: -1.2279915
• Molar Refractivity: 98.3496 cm^3
• Polarizability: 37.379047 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: 1.81
• LOG S: -4.09
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4