4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase ID: 410066
• 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)CCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N3O4/c1-23(2)19(26)5-6-20(27)25-12-16(15-3-4-17-18(11-15)29-13-28-17)22-21(25)14-7-9-24(22)10-8-14/h3-4,11,14,16,21-22H,5-10,12-13H2,1-2H3/t16-,21+,22+/m0/s1
• InChIKey: SIWJNQYFLLXYRY-KNXBSLHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,N-dimethyl-4-oxobutanamide
• 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-oxobutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9319631
• LogD (pH = 7.4): -0.18119568
• Log P: 0.44254795
• Molar Refractivity: 107.5834 cm^3
• Polarizability: 42.193478 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -3.35
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4