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

• ChemBase ID: 855627
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cc2c(o1)cccc2)O
• InChI: InChI=1S/C19H26N2O3/c20-7-10-23-18-12-17(22)19(18)5-8-21(9-6-19)13-15-11-14-3-1-2-4-16(14)24-15/h1-4,11,17-18,22H,5-10,12-13,20H2/t17-,18+/m1/s1
• InChIKey: GNFARBXBBWVCGF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.351113
• LogD (pH = 7.4): -2.7022817
• Log P: 0.7237688
• Molar Refractivity: 92.9722 cm^3
• Polarizability: 37.87208 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -1.64
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5