(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 652845
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1(C(=O)c2c(C)cccc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1ccccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O3/c1-15-4-2-3-5-18(15)24(27)26-13-19(17-6-7-20-21(12-17)29-14-28-20)23-22(26)16-8-10-25(23)11-9-16/h2-7,12,16,19,22-23H,8-11,13-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: BMEPMJANHCRFOS-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2-methylbenzoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0720096
• LogD (pH = 7.4): 2.8018248
• Log P: 3.3448715
• Molar Refractivity: 110.7862 cm^3
• Polarizability: 42.8942 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.86
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2