(1R,3S)-7-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 817873
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C1(C(=O)N2CCC3([C@H](C[C@H]3O)O)CC2)(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H23N3O3/c20-12-9-13(21)16(12)3-6-19(7-4-16)14(22)15(1-2-15)10-18-8-5-17-11-18/h5,8,11-13,20-21H,1-4,6-7,9-10H2/t12-,13+
• InChIKey: ARPOLXSYQLLGNY-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5789568
• LogD (pH = 7.4): -1.1146502
• Log P: -1.0470089
• Molar Refractivity: 80.5343 cm^3
• Polarizability: 31.390072 Å^3
• Polar Surface Area: 78.59 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: -1.1
• LOG S: -1.8
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3