(1R,3S)-7-(1H-indole-6-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 708376
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)O
• InChI: InChI=1S/C18H22N2O3/c1-23-16-11-15(21)18(16)5-8-20(9-6-18)17(22)13-3-2-12-4-7-19-14(12)10-13/h2-4,7,10,15-16,19,21H,5-6,8-9,11H2,1H3/t15-,16+/m1/s1
• InChIKey: MUZGXZBOBITAQK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(1H-indole-6-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(1H-indole-6-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(1H-indol-6-ylcarbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.529091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8969856
• LogD (pH = 7.4): 0.89698565
• Log P: 0.8969857
• Molar Refractivity: 87.7194 cm^3
• Polarizability: 34.79088 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.13
• LOG S: -2.91
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2