1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase ID: 501063
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CSCC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CSCC1CC1
• InChI: InChI=1S/C20H26N2O2S/c23-19(14-25-13-15-6-7-15)22-11-16-8-9-18(22)12-21(10-16)20(24)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2/t16-,18+/m0/s1
• InChIKey: COWVGHOZPUJHAK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(cyclopropylmethyl)sulfanyl]ethanone
• Synonyms: (1S*,5R*)-3-benzoyl-6-{[(cyclopropylmethyl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.205712
• LogD (pH = 7.4): 2.2057123
• Log P: 2.2057123
• Molar Refractivity: 101.5439 cm^3
• Polarizability: 39.18727 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.08
• LOG S: -3.59
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5