(1R,3S)-3-(2-aminoethoxy)-7-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 398527
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)OC)O
• InChI: InChI=1S/C21H30N4O3/c1-27-17-4-2-15(3-5-17)20-16(13-23-24-20)14-25-9-6-21(7-10-25)18(26)12-19(21)28-11-8-22/h2-5,13,18-19,26H,6-12,14,22H2,1H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: TYPHWSNBWWKNMR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296865
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.19859
• LogD (pH = 7.4): -2.523446
• Log P: 0.82423264
• Molar Refractivity: 109.1684 cm^3
• Polarizability: 43.761528 Å^3
• Polar Surface Area: 96.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.58
• LOG S: -1.5
• Polar Surface Area: 96.63 Å^2
• Rotatable Bonds: 7