1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase ID: 501447
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c(c1C)C)O
• InChI: InChI=1S/C18H30N4O3/c1-12-13(2)20-21-14(12)3-4-17(24)22-8-5-18(6-9-22)15(23)11-16(18)25-10-7-19/h15-16,23H,3-11,19H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: ZJZVSWBTKACSBA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645127
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6662421
• LogD (pH = 7.4): -2.689997
• Log P: -0.6829434
• Molar Refractivity: 96.6896 cm^3
• Polarizability: 37.217854 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.17
• LOG S: -3.21
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 6