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

• ChemBase ID: 835472
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCC1CC1
• InChI: InChI=1S/C22H28N2O3/c25-20(6-3-14-1-2-14)24-12-17(16-4-5-18-19(11-16)27-13-26-18)22-21(24)15-7-9-23(22)10-8-15/h4-5,11,14-15,17,21-22H,1-3,6-10,12-13H2/t17-,21+,22+/m0/s1
• InChIKey: FXHRPWMUMVHPLD-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-cyclopropylpropan-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-cyclopropylpropan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-cyclopropylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.015730605
• LogD (pH = 7.4): 1.7664983
• Log P: 2.390242
• Molar Refractivity: 101.6498 cm^3
• Polarizability: 40.23478 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -4.91
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4