2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase ID: 421736
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N3O4/c1-12(2)22-20(25)21(26)24-10-15(14-3-4-16-17(9-14)28-11-27-16)19-18(24)13-5-7-23(19)8-6-13/h3-4,9,12-13,15,18-19H,5-8,10-11H2,1-2H3,(H,22,25)/t15-,18+,19+/m0/s1
• InChIKey: FJLYGDJRAXOLRS-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79543936
• LogD (pH = 7.4): 0.8114585
• Log P: 1.1269863
• Molar Refractivity: 102.7557 cm^3
• Polarizability: 40.357487 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.45
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3