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

• ChemBase ID: 736323
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O2/c1-3-4-8-19(24)23-14-18(16-6-5-7-17(13-16)25-2)21-20(23)15-9-11-22(21)12-10-15/h3,5-7,13,15,18,20-21H,1,4,8-12,14H2,2H3/t18-,20-,21-/m1/s1
• InChIKey: FFTJTWAFOHFKAD-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.036361024
• LogD (pH = 7.4): 1.7328308
• Log P: 2.4820561
• Molar Refractivity: 99.6438 cm^3
• Polarizability: 38.937424 Å^3
• Polar Surface Area: 32.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -4.62
• Polar Surface Area: 32.78 Å^2