(1R,3S)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 343051
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: c1(sc(nc1CC)C)CN1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1sc(nc1CC)C)O
• InChI: InChI=1S/C16H26N2O2S/c1-4-12-13(21-11(2)17-12)10-18-7-5-16(6-8-18)14(19)9-15(16)20-3/h14-15,19H,4-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: VHUQCPDPPJNBGA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8479947
• LogD (pH = 7.4): -0.14706883
• Log P: 1.187831
• Molar Refractivity: 84.9554 cm^3
• Polarizability: 33.269447 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -1.48
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4