(4aS,8aR)-6-[(3,5-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 666969
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(cc(c3)OC)OC)CC[C@H]1NCCC2
• Canonical SMILES: COc1cc(CN2CC[C@@H]3[C@@](C2)(CCCN3)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-14-8-13(9-15(10-14)24-2)11-20-7-4-16-18(12-20,17(21)22)5-3-6-19-16/h8-10,16,19H,3-7,11-12H2,1-2H3,(H,21,22)/t16-,18+/m1/s1
• InChIKey: UHXHOCWVRITQRL-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(3,5-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(3,5-dimethoxyphenyl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(3,5-dimethoxybenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3542097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9936697
• LogD (pH = 7.4): -1.4022202
• Log P: -1.1254754
• Molar Refractivity: 91.0294 cm^3
• Polarizability: 35.892025 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -5.31
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5