(1R,3S)-3-(2-aminoethoxy)-7-[(2,5-dimethylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 558218
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cc(C)ccc1C)O
• InChI: InChI=1S/C19H30N2O2/c1-14-3-4-15(2)16(11-14)13-21-8-5-19(6-9-21)17(22)12-18(19)23-10-7-20/h3-4,11,17-18,22H,5-10,12-13,20H2,1-2H3/t17-,18+/m1/s1
• InChIKey: GHARXNXPLUSJOY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[(2,5-dimethylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[(2,5-dimethylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(2,5-dimethylbenzyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6168084
• LogD (pH = 7.4): -2.1768563
• Log P: 1.671487
• Molar Refractivity: 94.336 cm^3
• Polarizability: 37.024956 Å^3
• Polar Surface Area: 58.72 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: 1.68
• LOG S: -1.95
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 5