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

• ChemBase ID: 315933
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN)O)CC2)c(N(C)C)cccc1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccccc1N(C)C)O
• InChI: InChI=1S/C19H29N3O3/c1-21(2)15-6-4-3-5-14(15)18(24)22-10-7-19(8-11-22)16(23)13-17(19)25-12-9-20/h3-6,16-17,23H,7-13,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: KUWBSDCSHOFIMT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8741114
• LogD (pH = 7.4): -1.897771
• Log P: 0.10928377
• Molar Refractivity: 99.0113 cm^3
• Polarizability: 37.7861 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -2.66
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5