4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-3-ol

• ChemBase ID: 568543
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)c2c(O)cncc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Oc1cnccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c26-17-10-23-6-3-15(17)22(27)25-11-16(14-1-2-18-19(9-14)29-12-28-18)21-20(25)13-4-7-24(21)8-5-13/h1-3,6,9-10,13,16,20-21,26H,4-5,7-8,11-12H2/t16-,20+,21+/m0/s1
• InChIKey: DUEQBGQNPFLIKE-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• Synonyms: 4-{[(2R*,3R*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1122403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0401547
• LogD (pH = 7.4): 1.3168437
• Log P: 1.2199465
• Molar Refractivity: 105.569 cm^3
• Polarizability: 40.866165 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.96
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 2