1-(4-{[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 389721
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)Cc1csc(c1)C(=O)C)O)C
• InChI: InChI=1S/C19H30N2O3S/c1-14(22)16-10-15(13-25-16)12-21-6-4-19(5-7-21)17(23)11-18(19)24-9-8-20(2)3/h10,13,17-18,23H,4-9,11-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: JXYHGZXJTPHHBU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-[4-({(1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]non-7-yl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.59
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -0.32

JChem

• Molar Refractivity: 101.6156 cm^3
• Polarizability: 39.584595 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.481443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0266714
• LogD (pH = 7.4): -0.8160852
• Log P: 0.93080145