(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 401229
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: [C@@]12([C@H](N(CCC2)CCN)CCN(C1)CCc1ccccc1)C(=O)O
• Canonical SMILES: NCCN1CCC[C@]2([C@H]1CCN(C2)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c20-10-14-22-11-4-9-19(18(23)24)15-21(13-8-17(19)22)12-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15,20H2,(H,23,24)/t17-,19+/m1/s1
• InChIKey: YRVSYZSKXMAPBJ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(2-phenylethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0947554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.566536
• LogD (pH = 7.4): -2.9073672
• Log P: -1.26322
• Molar Refractivity: 96.1025 cm^3
• Polarizability: 37.826065 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -5.68
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 6