(1R,5S,6R)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 396948
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C17H23NO4/c1-3-22-10-12-6-11(4-5-15(12)21-2)7-18-8-13-14(9-18)16(13)17(19)20/h4-6,13-14,16H,3,7-10H2,1-2H3,(H,19,20)/t13-,14+,16+
• InChIKey: IIZJOZIDGNCDCY-FOLVSLTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[3-(ethoxymethyl)-4-methoxybenzyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5641856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2931483
• LogD (pH = 7.4): -1.3040195
• Log P: -1.2907343
• Molar Refractivity: 83.7005 cm^3
• Polarizability: 32.535595 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -4.53
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7