(1R,3S)-3-methoxy-7-(1-phenylcyclohexanecarbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 315682
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)C1(CCCCC1)c1ccccc1)O
• InChI: InChI=1S/C22H31NO3/c1-26-19-16-18(24)22(19)12-14-23(15-13-22)20(25)21(10-6-3-7-11-21)17-8-4-2-5-9-17/h2,4-5,8-9,18-19,24H,3,6-7,10-16H2,1H3/t18-,19+/m1/s1
• InChIKey: RXLVJGMIWYXLBB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-(1-phenylcyclohexanecarbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-(1-phenylcyclohexanecarbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[(1-phenylcyclohexyl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.747369
• LogD (pH = 7.4): 2.7473698
• Log P: 2.7473698
• Molar Refractivity: 101.7606 cm^3
• Polarizability: 40.12329 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.52
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3