(1R,3S)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 838178
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1c(ccc(c1)C)OC)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1cc(C)ccc1OC)O
• InChI: InChI=1S/C18H26N2O4/c1-12-4-5-14(23-2)13(10-12)19-17(22)20-8-6-18(7-9-20)15(21)11-16(18)24-3/h4-5,10,15-16,21H,6-9,11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: LXWAQIWJSXAYSA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.88783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2074982
• LogD (pH = 7.4): 1.207485
• Log P: 1.2074984
• Molar Refractivity: 92.5986 cm^3
• Polarizability: 35.237747 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.53
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3