(1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-7-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 430746
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N2O2/c1-15-10-18-6-3-7-20(21(18)26-15)22(25)24-13-17-8-9-19(14-24)23(12-17)11-16-4-2-5-16/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3/t17-,19-/m1/s1
• InChIKey: NELOGVPMQGCQMT-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-7-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-7-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-1-benzofuran-7-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06525082
• LogD (pH = 7.4): 1.3391014
• Log P: 3.2722747
• Molar Refractivity: 103.3351 cm^3
• Polarizability: 40.756878 Å^3
• Polar Surface Area: 36.69 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: 3.52
• LOG S: -4.78
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3