1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 333748
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCN1OCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCN1CCCO1
• InChI: InChI=1S/C22H29N3O4/c26-20(6-10-24-7-1-11-29-24)25-13-17(16-2-3-18-19(12-16)28-14-27-18)22-21(25)15-4-8-23(22)9-5-15/h2-3,12,15,17,21-22H,1,4-11,13-14H2/t17-,21+,22+/m0/s1
• InChIKey: FJHDQSLKBDRTSJ-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]-3-(1,2-oxazolidin-2-yl)propan-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]-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-isoxazolidin-2-ylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7673618
• LogD (pH = 7.4): -0.016458482
• Log P: 0.6072867
• Molar Refractivity: 107.0515 cm^3
• Polarizability: 42.469227 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.57
• LOG S: -3.45
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4