(1S,5R)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 740999
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(nc3)CCC)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H27N5OS/c1-3-6-24-14(2)16(7-21-24)9-22-8-15-4-5-18(11-22)23(19(15)25)10-17-12-26-13-20-17/h7,12-13,15,18H,3-6,8-11H2,1-2H3/t15-,18+/m0/s1
• InChIKey: DFQXOVSUHIMJNX-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.436947
• LogD (pH = 7.4): 1.2353442
• Log P: 1.6438018
• Molar Refractivity: 114.7699 cm^3
• Polarizability: 39.574482 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: -2.75
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6