(1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 790064
• Molecular Formular: C20H28N4S
• Molecular Mass: 356.52812
• Monoisotopic Mass: 356.20346792
• SMILES: c1(sc(nc1CC)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCc1nc(sc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H28N4S/c1-3-19-20(25-15(2)22-19)14-23-10-16-7-8-18(13-23)24(11-16)12-17-6-4-5-9-21-17/h4-6,9,16,18H,3,7-8,10-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AFBVIAITWWJDNX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6175025
• LogD (pH = 7.4): 0.9350988
• Log P: 2.666324
• Molar Refractivity: 103.0573 cm^3
• Polarizability: 40.323807 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -1.16
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5