(1R,3S)-3-(2-aminoethoxy)-7-(2,3-dihydro-1H-indene-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 848714
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)c1cc3c(cc1)CCC3)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc2c(c1)CCC2)O
• InChI: InChI=1S/C20H28N2O3/c21-8-11-25-18-13-17(23)20(18)6-9-22(10-7-20)19(24)16-5-4-14-2-1-3-15(14)12-16/h4-5,12,17-18,23H,1-3,6-11,13,21H2/t17-,18+/m1/s1
• InChIKey: DAJHEERENZDUOA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(2,3-dihydro-1H-indene-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(2,3-dihydro-1H-indene-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(2,3-dihydro-1H-inden-5-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.4639 cm^3
• Polarizability: 37.599247 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.681758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9741344
• LogD (pH = 7.4): -0.99812514
• Log P: 1.0089254

供应商提供(Chembridge)

• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.36