(1R,3S)-3-(2-aminoethoxy)-7-[4-(methylsulfanyl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 693164
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)c1ccc(SC)cc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1)SC)O
• InChI: InChI=1S/C18H26N2O3S/c1-24-14-4-2-13(3-5-14)17(22)20-9-6-18(7-10-20)15(21)12-16(18)23-11-8-19/h2-5,15-16,21H,6-12,19H2,1H3/t15-,16+/m1/s1
• InChIKey: GCTRHEVCFYIUGS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[4-(methylsulfanyl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[4-(methylsulfanyl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[4-(methylthio)benzoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.17
• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5

JChem

• Acid pKa: 14.681758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.353603
• LogD (pH = 7.4): -1.3775935
• Log P: 0.62945706
• Molar Refractivity: 97.3416 cm^3
• Polarizability: 37.846264 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true