(1R,3S)-3-(2-aminoethoxy)-7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 535110
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: C1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN)O)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H27FN2O3/c21-15-3-1-14(2-4-15)19(5-6-19)18(25)23-10-7-20(8-11-23)16(24)13-17(20)26-12-9-22/h1-4,16-17,24H,5-13,22H2/t16-,17+/m1/s1
• InChIKey: UTSOJLSLWDYBPF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.66
• Polar Surface Area: 75.79 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.681759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2236779
• LogD (pH = 7.4): -1.2476686
• Log P: 0.7593819
• Molar Refractivity: 96.1238 cm^3
• Polarizability: 37.65428 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5