1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopentan-1-ol

• ChemBase ID: 729285
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1(O)CCCC1
• Canonical SMILES: O=C(C1(O)CCCC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c25-21(22(26)7-1-2-8-22)24-12-16(15-3-4-17-18(11-15)28-13-27-17)20-19(24)14-5-9-23(20)10-6-14/h3-4,11,14,16,19-20,26H,1-2,5-10,12-13H2/t16-,19+,20+/m0/s1
• InChIKey: XXZORSLENLSCPQ-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopentan-1-ol
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopentan-1-ol
• Synonyms: 1-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43510872
• LogD (pH = 7.4): 1.2692231
• Log P: 1.7428766
• Molar Refractivity: 103.2297 cm^3
• Polarizability: 40.86899 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.95
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2