(1R,3S)-7-[3-(dimethylamino)benzoyl]-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 642067
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)c1cc(N(C)C)ccc1)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccc(c1)N(C)C)O)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)12-13-27-19-15-18(25)21(19)8-10-24(11-9-21)20(26)16-6-5-7-17(14-16)23(3)4/h5-7,14,18-19,25H,8-13,15H2,1-4H3/t18-,19+/m1/s1
• InChIKey: TYHBHVDKVLMMHL-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2114053
• LogD (pH = 7.4): -0.55415416
• Log P: 0.9249121
• Molar Refractivity: 109.0806 cm^3
• Polarizability: 41.463776 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -3.03
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6