(1R,3S)-7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 557124
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)n(c2c1cc(O)cc2)C)O
• InChI: InChI=1S/C20H26N2O4/c1-12-18(14-10-13(23)4-5-15(14)21(12)2)19(25)22-8-6-20(7-9-22)16(24)11-17(20)26-3/h4-5,10,16-17,23-24H,6-9,11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RDTMESHGJKFMDB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: 3-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0166144
• LogD (pH = 7.4): 1.0132402
• Log P: 1.0166578
• Molar Refractivity: 99.7467 cm^3
• Polarizability: 38.92594 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -2.76
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 2