N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}acetamide

• ChemBase ID: 676125
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-14(25)22-10-7-19(26)24-13-18(15-3-5-17(27-2)6-4-15)21-20(24)16-8-11-23(21)12-9-16/h3-6,16,18,20-21H,7-13H2,1-2H3,(H,22,25)/t18-,20+,21+/m0/s1
• InChIKey: DBGRTQZDAINEMY-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• Synonyms: N-{3-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.781706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3793933
• LogD (pH = 7.4): -0.60705715
• Log P: 0.32810044
• Molar Refractivity: 103.2737 cm^3
• Polarizability: 40.38781 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