1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylbutan-1-one

• ChemBase ID: 862091
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC(C)C
• InChI: InChI=1S/C21H30N2O2/c1-14(2)12-19(24)23-13-18(15-4-6-17(25-3)7-5-15)21-20(23)16-8-10-22(21)11-9-16/h4-7,14,16,18,20-21H,8-13H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: RLUMFJHXOPJGLZ-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-methylbutan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-methylbutan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(3-methylbutanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.078999564
• LogD (pH = 7.4): 1.6933367
• Log P: 2.6284945
• Molar Refractivity: 99.5473 cm^3
• Polarizability: 39.176807 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: 3.57
• LOG S: -4.75
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4