N-{4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-oxobutyl}acetamide

• ChemBase ID: 568936
• 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)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N3O4/c1-14(26)23-8-2-3-20(27)25-12-17(16-4-5-18-19(11-16)29-13-28-18)22-21(25)15-6-9-24(22)10-7-15/h4-5,11,15,17,21-22H,2-3,6-10,12-13H2,1H3,(H,23,26)/t17-,21+,22+/m0/s1
• InChIKey: LHHBTOHZRIJPLD-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutyl}acetamide
• IUPAC Traditional name: N-{4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutyl}acetamide
• Synonyms: N-{4-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4-oxobutyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9768448
• LogD (pH = 7.4): -0.2260773
• Log P: 0.39766636
• Molar Refractivity: 107.3324 cm^3
• Polarizability: 42.193478 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.28
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5