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

• ChemBase ID: 717159
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: [C@@]12([C@H](N(CCC2)C)CCN(c2nc(N(C)C)ccn2)C1)C(=O)O
• Canonical SMILES: CN1CCC[C@]2([C@H]1CCN(C2)c1nccc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C16H25N5O2/c1-19(2)13-5-8-17-15(18-13)21-10-6-12-16(11-21,14(22)23)7-4-9-20(12)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,22,23)/t12-,16+/m1/s1
• InChIKey: JFSGHKAEVXOLKY-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-methyl-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-methyl-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[4-(dimethylamino)-2-pyrimidinyl]-1-methyloctahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.212135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1128986
• LogD (pH = 7.4): -1.1097325
• Log P: -1.0529088
• Molar Refractivity: 90.636 cm^3
• Polarizability: 33.519943 Å^3
• Polar Surface Area: 72.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -5.93
• Polar Surface Area: 72.8 Å^2