(1R,3S)-7-[(2-butoxy-3-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 851700
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1c(c(OC)ccc1)OCCCC)CC2
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C20H31NO4/c1-3-4-12-25-19-15(6-5-7-16(19)24-2)14-21-10-8-20(9-11-21)17(22)13-18(20)23/h5-7,17-18,22-23H,3-4,8-14H2,1-2H3/t17-,18+
• InChIKey: VMVXEEPWBYMVFM-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(2-butoxy-3-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(2-butoxy-3-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(2-butoxy-3-methoxybenzyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4739009
• LogD (pH = 7.4): 1.2578233
• Log P: 1.8070581
• Molar Refractivity: 98.3526 cm^3
• Polarizability: 38.76837 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: 1.97
• LOG S: -2.42
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7