1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 846744
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc4c(OCO4)cc2)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c22-19(25)21(5-6-21)20(26)24-10-14(13-1-2-15-16(9-13)28-11-27-15)18-17(24)12-3-7-23(18)8-4-12/h1-2,9,12,14,17-18H,3-8,10-11H2,(H2,22,25)/t14-,17+,18+/m0/s1
• InChIKey: GTRFPCPXAOEACG-BMGDILEWSA-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]undecane-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.695701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6016643
• LogD (pH = 7.4): 0.13427487
• Log P: 0.69783616
• Molar Refractivity: 100.5141 cm^3
• Polarizability: 39.638126 Å^3
• Polar Surface Area: 85.1 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: 0.64
• LOG S: -2.54
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 3