(1R,5S,6R)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 754543
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C18H19N3O3/c1-24-15-5-3-2-4-12(15)17-19-6-11(7-20-17)8-21-9-13-14(10-21)16(13)18(22)23/h2-7,13-14,16H,8-10H2,1H3,(H,22,23)/t13-,14+,16+
• InChIKey: YRGBRQPYHABFRI-FOLVSLTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.421442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2859131
• LogD (pH = 7.4): -1.304891
• Log P: -1.2845534
• Molar Refractivity: 99.4602 cm^3
• Polarizability: 34.80511 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -4.38
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5