(4aS,8aR)-1-(3-aminopropyl)-6-(ethanesulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 375263
• Molecular Formular: C13H25N3O3S
• Molecular Mass: 303.4209
• Monoisotopic Mass: 303.16166268
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1)CC
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)CC
• InChI: InChI=1S/C13H25N3O3S/c1-2-20(18,19)15-9-6-12-11(10-15)4-5-13(17)16(12)8-3-7-14/h11-12H,2-10,14H2,1H3/t11-,12+/m0/s1
• InChIKey: NFNQFNUHZBFCFL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(ethanesulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(ethanesulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(ethylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7991786
• LogD (pH = 7.4): -4.0748687
• Log P: -1.790659
• Molar Refractivity: 77.9103 cm^3
• Polarizability: 31.310177 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.81
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4