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

• ChemBase ID: 313973
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1csc(n1)C)O)C
• InChI: InChI=1S/C18H29N3O3S/c1-13-19-14(12-25-13)10-17(23)21-6-4-18(5-7-21)15(22)11-16(18)24-9-8-20(2)3/h12,15-16,22H,4-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: AGNYLRKKVOYCQI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1656308
• LogD (pH = 7.4): -1.5142492
• Log P: -0.035258543
• Molar Refractivity: 97.9805 cm^3
• Polarizability: 38.273502 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.58
• LOG S: -2.69
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6