(1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 375472
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSCC3CC3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CSCC1CC1
• InChI: InChI=1S/C19H25N3O2S/c23-18(13-25-12-14-4-5-14)21-9-15-6-7-17(11-21)22(19(15)24)10-16-3-1-2-8-20-16/h1-3,8,14-15,17H,4-7,9-13H2/t15-,17+/m0/s1
• InChIKey: LYNPCQVHGDMXRR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[(cyclopropylmethyl)thio]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0357074
• LogD (pH = 7.4): 1.0531527
• Log P: 1.0533801
• Molar Refractivity: 98.2089 cm^3
• Polarizability: 38.511646 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -1.55
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6