(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 557188
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Nc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C20H31N3O4/c1-22(2)11-12-27-18-14-17(24)20(18)7-9-23(10-8-20)19(25)21-15-5-4-6-16(13-15)26-3/h4-6,13,17-18,24H,7-12,14H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: ZGIWECIYRZWVGA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4162931
• LogD (pH = 7.4): -0.76625246
• Log P: 0.7127215
• Molar Refractivity: 105.5765 cm^3
• Polarizability: 40.51435 Å^3
• Polar Surface Area: 74.27 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: 0.42
• LOG S: -2.31
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6