3-amino-1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 651471
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCN
• Canonical SMILES: NCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O3/c20-6-3-17(23)22-10-14(13-1-2-15-16(9-13)25-11-24-15)19-18(22)12-4-7-21(19)8-5-12/h1-2,9,12,14,18-19H,3-8,10-11,20H2/t14-,18+,19+/m0/s1
• InChIKey: QPXYKUCGZQPTCT-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-amino-1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: 3-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.0184016
• LogD (pH = 7.4): -2.044893
• Log P: 0.29015857
• Molar Refractivity: 93.1336 cm^3
• Polarizability: 36.970024 Å^3
• Polar Surface Area: 68.03 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: 1.53
• LOG S: -3.01
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 3