(4aS,8aR)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 568359
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: [C@@]12(C(=O)O)CN(Cc3cnc(nc3)N3CCOCC3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c24-16(25)18-3-1-4-19-15(18)2-5-22(13-18)12-14-10-20-17(21-11-14)23-6-8-26-9-7-23/h10-11,15,19H,1-9,12-13H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: XKZYDXCPZOTXJS-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2
• Log P: 0.47
• LOG S: -4.31
• Polar Surface Area: 90.82 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.3556468
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.682648
• LogD (pH = 7.4): -2.2944648
• Log P: -2.1545343
• Molar Refractivity: 98.2164 cm^3
• Polarizability: 37.566517 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 4