1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 469169
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)COC)(CCN(C(=O)CCc2cscc2)C1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)CCc1cscc1)O
• InChI: InChI=1S/C18H26N2O4S/c1-24-12-17(22)20-8-6-18(23)5-7-19(10-15(18)11-20)16(21)3-2-14-4-9-25-13-14/h4,9,13,15,23H,2-3,5-8,10-12H2,1H3/t15-,18-/m1/s1
• InChIKey: DUBCECFCFZHXQV-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-[3-(3-thienyl)propanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32807946
• LogD (pH = 7.4): -0.32807928
• Log P: -0.32807922
• Molar Refractivity: 95.634 cm^3
• Polarizability: 37.1024 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.43
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5