2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid

• ChemBase ID: 758146
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C17H22N2O2/c20-15(21)11-19-10-14(12-4-2-1-3-5-12)17-16(19)13-6-8-18(17)9-7-13/h1-5,13-14,16-17H,6-11H2,(H,20,21)/t14-,16-,17-/m1/s1
• InChIKey: DAJILTJFNLOHGC-DJIMGWMZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7368494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4805635
• LogD (pH = 7.4): -1.1326032
• Log P: -1.1277043
• Molar Refractivity: 81.121 cm^3
• Polarizability: 31.882242 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -5.1
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3