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

• ChemBase ID: 645099
• 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)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H23N3O3/c20-12-10-13(21)16(12)4-8-18(9-5-16)14(22)15(2-3-15)11-19-7-1-6-17-19/h1,6-7,12-13,20-21H,2-5,8-11H2/t12-,13+
• InChIKey: VJXRBJADWYAFQX-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.72435665
• Log P: -0.7243549
• Molar Refractivity: 91.5862 cm^3
• Polarizability: 31.384413 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72448844

供应商提供(Chembridge)

• Log P: -0.73
• LOG S: -2.11
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2