(1R,5S,6R)-3-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 423594
• Molecular Formular: C18H24ClNO4
• Molecular Mass: 353.84046
• Monoisotopic Mass: 353.13938593
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(cc(c(c1)OCC)OCCC)Cl
• Canonical SMILES: CCOc1cc(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)c(cc1OCCC)Cl
• InChI: InChI=1S/C18H24ClNO4/c1-3-5-24-16-7-14(19)11(6-15(16)23-4-2)8-20-9-12-13(10-20)17(12)18(21)22/h6-7,12-13,17H,3-5,8-10H2,1-2H3,(H,21,22)/t12-,13+,17+
• InChIKey: GSDCICONOXKNRY-LAQFHYBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-(2-chloro-5-ethoxy-4-propoxybenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1861496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16339903
• LogD (pH = 7.4): 0.05409761
• Log P: 0.16093004
• Molar Refractivity: 92.674 cm^3
• Polarizability: 36.263206 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -6.65
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8