(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 677646
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c21-14-7-11-3-4-12(8-17-14)20(11)16(22)13-9-18-15(23-13)10-19-5-1-2-6-19/h9,11-12H,1-8,10H2,(H,17,21)/t11-,12+/m1/s1
• InChIKey: ZUCZAPKXLGNWMB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.082712
• LogD (pH = 7.4): -0.08449214
• Log P: -0.031632714
• Molar Refractivity: 87.7483 cm^3
• Polarizability: 33.66911 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.71
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3