(4aS,8aR)-6-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1-(2-aminoethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 361378
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(nc(s1)N)CC
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C16H25N5O2S/c1-2-11-14(24-16(18)19-11)15(23)20-7-5-12-10(9-20)3-4-13(22)21(12)8-6-17/h10,12H,2-9,17H2,1H3,(H2,18,19)/t10-,12+/m0/s1
• InChIKey: ODMMDMBQBUVBSN-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1-(2-aminoethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1-(2-aminoethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 35.453663 Å^3
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.810419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4642282
• LogD (pH = 7.4): -2.2623062
• Log P: -0.522018
• Molar Refractivity: 93.6266 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: -2.31