(1R,3S)-7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 692041
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)Cc1cnn(c1C1CC1)C)O
• InChI: InChI=1S/C18H29N3O2/c1-3-23-16-10-15(22)18(16)6-8-21(9-7-18)12-14-11-19-20(2)17(14)13-4-5-13/h11,13,15-16,22H,3-10,12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XFJJZJDWIOTVPJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0054102
• LogD (pH = 7.4): -0.25012347
• Log P: 0.8496267
• Molar Refractivity: 102.2989 cm^3
• Polarizability: 35.249813 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -1.26
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5