N-{3-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}acetamide

• ChemBase ID: 355944
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-14(25)22-9-6-19(26)24-13-18(16-4-3-5-17(12-16)27-2)21-20(24)15-7-10-23(21)11-8-15/h3-5,12,15,18,20-21H,6-11,13H2,1-2H3,(H,22,25)/t18-,20-,21-/m1/s1
• InChIKey: SGZFZDIIDFRUEP-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• Synonyms: N-{3-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxopropyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1903164
• LogD (pH = 7.4): -0.42112473
• Log P: 0.32810044
• Molar Refractivity: 103.2737 cm^3
• Polarizability: 40.387836 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.93
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5