methyl 3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanoate

• ChemBase ID: 504428
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O2/c1-14-3-5-15(6-4-14)17-13-22(12-9-18(23)24-2)19-16-7-10-21(11-8-16)20(17)19/h3-6,16-17,19-20H,7-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: CICVKKQARIUSHG-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanoate
• IUPAC Traditional name: methyl 3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanoate
• Synonyms: methyl 3-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.37773
• LogD (pH = 7.4): -0.029088963
• Log P: 2.5014594
• Molar Refractivity: 95.6307 cm^3
• Polarizability: 37.58847 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5