(1R,3S)-3-(2-aminoethoxy)-7-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 340450
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nn(c(c1)c1ccccc1)C)O
• InChI: InChI=1S/C21H28N4O3/c1-24-17(15-5-3-2-4-6-15)13-16(23-24)20(27)25-10-7-21(8-11-25)18(26)14-19(21)28-12-9-22/h2-6,13,18-19,26H,7-12,14,22H2,1H3/t18-,19+/m1/s1
• InChIKey: KCUCLQPWYZNQHM-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(1-methyl-5-phenylpyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6008842
• LogD (pH = 7.4): -1.6248738
• Log P: 0.3821768
• Molar Refractivity: 118.1278 cm^3
• Polarizability: 42.475746 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.71
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5