(1R,3S)-3-(2-hydroxyethoxy)-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 319408
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C/C=C/c1ccc(cc1)OC)O
• InChI: InChI=1S/C20H29NO4/c1-24-17-6-4-16(5-7-17)3-2-10-21-11-8-20(9-12-21)18(23)15-19(20)25-14-13-22/h2-7,18-19,22-23H,8-15H2,1H3/b3-2+/t18-,19+/m1/s1
• InChIKey: WMGYNAXPNHNWBA-KTBRJVSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.581382
• LogD (pH = 7.4): 0.18440846
• Log P: 1.2037704
• Molar Refractivity: 99.3779 cm^3
• Polarizability: 38.616333 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -1.82
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7