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

• ChemBase ID: 477795
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c21-20(5-6-20)19(24)23-10-14(13-1-2-15-16(9-13)26-11-25-15)18-17(23)12-3-7-22(18)8-4-12/h1-2,9,12,14,17-18H,3-8,10-11,21H2/t14-,17+,18+/m0/s1
• InChIKey: BILOCLTVTSJILW-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]cyclopropan-1-amine
• 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]cyclopropan-1-amine
• Synonyms: (1-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8373241
• LogD (pH = 7.4): -0.56139654
• Log P: 0.7468575
• Molar Refractivity: 95.6852 cm^3
• Polarizability: 38.084652 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.83
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 2