(1S,5R)-6-(2-methoxyethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 860982
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-13-12-24-19-9-6-17(21(24)26)14-23(15-19)20(25)16-4-7-18(8-5-16)22-10-2-3-11-22/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3/t17-,19+/m0/s1
• InChIKey: MXEPZPKHHQQRMX-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.490201
• LogD (pH = 7.4): 1.4957032
• Log P: 1.4957738
• Molar Refractivity: 105.4876 cm^3
• Polarizability: 39.80769 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.67
• LOG S: -2.48
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5