2-(4-chloro-2-{[(1R,5R)-3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 606584
• Molecular Formular: C19H26ClN3O4
• Molecular Mass: 395.88044
• Monoisotopic Mass: 395.16118401
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(OCC(=O)O)ccc(c3)Cl)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cl
• InChI: InChI=1S/C19H26ClN3O4/c1-21(2)19(26)23-9-13-3-5-16(11-23)22(8-13)10-14-7-15(20)4-6-17(14)27-12-18(24)25/h4,6-7,13,16H,3,5,8-12H2,1-2H3,(H,24,25)/t13-,16-/m1/s1
• InChIKey: KPINWNSUAQWJHK-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{[(1R,5R)-3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{[(1R,5R)-3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxyacetic acid
• Synonyms: [4-chloro-2-({(1R*,5R*)-3-[(dimethylamino)carbonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3192377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1058307
• LogD (pH = 7.4): -1.4731319
• Log P: -1.1042849
• Molar Refractivity: 102.5661 cm^3
• Polarizability: 39.79812 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.95
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5