(1R,3S)-3-methoxy-7-(2-methoxypyridine-4-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 499439
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C16H22N2O4/c1-21-13-10-12(19)16(13)4-7-18(8-5-16)15(20)11-3-6-17-14(9-11)22-2/h3,6,9,12-13,19H,4-5,7-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: ZFXLGXWLFGHPMU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-(2-methoxypyridine-4-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-(2-methoxypyridine-4-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-(2-methoxyisonicotinoyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.017312087
• LogD (pH = 7.4): 0.01733721
• Log P: 0.017337553
• Molar Refractivity: 81.2527 cm^3
• Polarizability: 31.264229 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -2.91
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3