(4aS,8aR)-1-(2-aminoethyl)-6-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 600721
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: [C@@]12([C@H](N(CCC2)CCN)CCN(C1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: NCCN1CCC[C@]2([C@H]1CCN(C2)Cc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-25-16-5-3-15(4-6-16)13-21-11-7-17-19(14-21,18(23)24)8-2-10-22(17)12-9-20/h3-6,17H,2,7-14,20H2,1H3,(H,23,24)/t17-,19+/m1/s1
• InChIKey: GRRBIXXXALROSY-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7634401
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8609776
• LogD (pH = 7.4): -2.9682722
• Log P: -1.7318286
• Molar Refractivity: 97.8107 cm^3
• Polarizability: 38.57371 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -5.33
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 6