(1R,5R)-6-(cyclopropylmethyl)-3-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 699611
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N2O2/c23-20(17-4-6-19-16(9-17)7-8-24-19)22-12-15-3-5-18(13-22)21(11-15)10-14-1-2-14/h4,6,9,14-15,18H,1-3,5,7-8,10-13H2/t15-,18-/m1/s1
• InChIKey: VEODJMJLYJSSTQ-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclopropylmethyl)-3-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclopropylmethyl)-3-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclopropylmethyl)-3-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.88239294
• LogD (pH = 7.4): 0.6779862
• Log P: 2.3512385
• Molar Refractivity: 94.5161 cm^3
• Polarizability: 36.306908 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -3.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3