(4aS,8aR)-1-(2-aminoethyl)-6-(3-chlorothiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 496119
• Molecular Formular: C15H20ClN3O2S
• Molecular Mass: 341.8562
• Monoisotopic Mass: 341.09647558
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(ccs1)Cl
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C15H20ClN3O2S/c16-11-4-8-22-14(11)15(21)18-6-3-12-10(9-18)1-2-13(20)19(12)7-5-17/h4,8,10,12H,1-3,5-7,9,17H2/t10-,12+/m0/s1
• InChIKey: IXIUHWLYQBLYCK-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(3-chlorothiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(3-chlorothiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3-chloro-2-thienyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.423751
• LogD (pH = 7.4): -1.2238171
• Log P: 0.51644576
• Molar Refractivity: 86.9367 cm^3
• Polarizability: 33.508305 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.92
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3