1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 397161
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCn1nc(c(c1C)C)C)O
• InChI: InChI=1S/C19H32N4O3/c1-13-14(2)21-23(15(13)3)8-4-18(25)22-9-5-19(6-10-22)16(24)12-17(19)26-11-7-20/h16-17,24H,4-12,20H2,1-3H3/t16-,17+/m1/s1
• InChIKey: CYLZKSKXQZNKOZ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.65489
• LogD (pH = 7.4): -2.6762185
• Log P: -0.669134
• Molar Refractivity: 111.7963 cm^3
• Polarizability: 38.9762 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.34
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 6