4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid

• ChemBase ID: 464428
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCC(=O)O)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCC(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-25-16-5-2-4-15(12-16)17-13-22(9-3-6-18(23)24)19-14-7-10-21(11-8-14)20(17)19/h2,4-5,12,14,17,19-20H,3,6-11,13H2,1H3,(H,23,24)/t17-,19-,20-/m1/s1
• InChIKey: SUQITDKEPGVEEM-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoic acid
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoic acid
• Synonyms: 4-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.976143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0263277
• LogD (pH = 7.4): -0.7625686
• Log P: -0.7605642
• Molar Refractivity: 97.0386 cm^3
• Polarizability: 38.083733 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -5.58
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6