1-{4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 542329
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O3/c1-15(27)24-10-6-18(7-11-24)26-13-19(17-2-3-20-21(12-17)29-14-28-20)23-22(26)16-4-8-25(23)9-5-16/h2-3,12,16,18-19,22-23H,4-11,13-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: MPAYBXACHPYSOH-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]piperidin-1-yl}ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(1-acetylpiperidin-4-yl)-3-(1,3-benzodioxol-5-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.694
• LogD (pH = 7.4): -2.1399908
• Log P: 1.0040818
• Molar Refractivity: 110.5256 cm^3
• Polarizability: 43.525566 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.81
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2