(1R,3S)-3-(2-aminoethoxy)-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 861390
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1scc(n1)c1ccccc1)O
• InChI: InChI=1S/C20H27N3O2S/c21-8-11-25-18-12-17(24)20(18)6-9-23(10-7-20)13-19-22-16(14-26-19)15-4-2-1-3-5-15/h1-5,14,17-18,24H,6-13,21H2/t17-,18+/m1/s1
• InChIKey: GFFMATBDCAPTPA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.767957
• LogD (pH = 7.4): -1.0827436
• Log P: 1.4096792
• Molar Refractivity: 103.5532 cm^3
• Polarizability: 42.216717 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -2.72
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 6