N-(furan-2-ylmethyl)-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase ID: 832073
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1occc1)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-24(21,22)19-11-13-4-5-14(12-19)18(10-13)7-6-16(20)17-9-15-3-2-8-23-15/h2-3,8,13-14H,4-7,9-12H2,1H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: AIVWWDTWTAXFJW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• Synonyms: N-(2-furylmethyl)-3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2622247
• LogD (pH = 7.4): -1.4939208
• Log P: -0.7542424
• Molar Refractivity: 90.2382 cm^3
• Polarizability: 35.946827 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.24
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5