1-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 705255
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H29N3O3/c1-28-17-5-2-4-16(12-17)18-13-25(20(27)14-24-9-3-6-19(24)26)21-15-7-10-23(11-8-15)22(18)21/h2,4-5,12,15,18,21-22H,3,6-11,13-14H2,1H3/t18-,21-,22-/m1/s1
• InChIKey: QIROVPFDGPZNOW-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419958
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9544606
• LogD (pH = 7.4): -0.18724065
• Log P: 0.5417667
• Molar Refractivity: 106.3663 cm^3
• Polarizability: 41.50223 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.44
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4