1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-(dimethylamino)butan-1-one

• ChemBase ID: 314730
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)9-3-4-20(26)25-13-17(16-5-6-18-19(12-16)28-14-27-18)22-21(25)15-7-10-24(22)11-8-15/h5-6,12,15,17,21-22H,3-4,7-11,13-14H2,1-2H3/t17-,21+,22+/m0/s1
• InChIKey: PKJGKCXKHRSJNR-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(dimethylamino)butan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(dimethylamino)butan-1-one
• Synonyms: 4-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-dimethyl-4-oxobutan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.393294
• LogD (pH = 7.4): -1.4570082
• Log P: 1.394448
• Molar Refractivity: 107.9579 cm^3
• Polarizability: 42.489063 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -4.13
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5