(2R,3R,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 785713
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c1-26-15-22(10-5-11-22)21(25)24-14-18(16-6-3-2-4-7-16)20-19(24)17-8-12-23(20)13-9-17/h2-4,6-7,17-20H,5,8-15H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: PDDXUPDHVJZRCO-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2136067
• LogD (pH = 7.4): 1.5585752
• Log P: 2.4967768
• Molar Refractivity: 102.3347 cm^3
• Polarizability: 40.30584 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.19
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4