(1S,5R)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 686539
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-5-23-17-4-3-15(20(23)25)11-22(12-17)19(24)16-10-18(27-14-16)13-21-6-8-26-9-7-21/h10,14-15,17H,2-9,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: FPGNIEJNGXYLJC-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[5-(morpholin-4-ylmethyl)-3-furoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3614408
• LogD (pH = 7.4): 0.68520314
• Log P: 0.6913813
• Molar Refractivity: 101.7552 cm^3
• Polarizability: 38.937374 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.03
• LOG S: -3.22
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5