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

• ChemBase ID: 486387
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O3/c1-15-3-2-4-18(11-15)24(27)26-13-19(17-5-6-20-21(12-17)29-14-28-20)23-22(26)16-7-9-25(23)10-8-16/h2-6,11-12,16,19,22-23H,7-10,13-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: RXBSRZRHBYKVKH-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0670694
• LogD (pH = 7.4): 2.7980545
• Log P: 3.3448715
• Molar Refractivity: 110.7862 cm^3
• Polarizability: 42.893303 Å^3

供应商提供(Chembridge)

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