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

• ChemBase ID: 788101
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccn1C1CC1)O
• InChI: InChI=1S/C17H24N2O3/c1-22-15-11-14(20)17(15)6-9-18(10-7-17)16(21)13-3-2-8-19(13)12-4-5-12/h2-3,8,12,14-15,20H,4-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: OEWFVYMXQUSSKJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(1-cyclopropylpyrrole-2-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48734942
• LogD (pH = 7.4): 0.48734954
• Log P: 0.48734954
• Molar Refractivity: 83.3771 cm^3
• Polarizability: 32.039974 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.91
• LOG S: -1.95
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3