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

• ChemBase ID: 862526
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(c(n(c(c1)C)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)c1cc(n(c1C)C)C)O
• InChI: InChI=1S/C17H26N2O3/c1-11-9-13(12(2)18(11)3)16(21)19-7-5-17(6-8-19)14(20)10-15(17)22-4/h9,14-15,20H,5-8,10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: NWGISXRKYNMQHR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-(1,2,5-trimethylpyrrole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[(1,2,5-trimethyl-1H-pyrrol-3-yl)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): 0.50090635
• LogD (pH = 7.4): 0.5009065
• Log P: 0.5009065
• Molar Refractivity: 86.5878 cm^3
• Polarizability: 32.608303 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -2.85
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2