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

• ChemBase ID: 431727
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1n[nH]c(n1)C)O
• InChI: InChI=1S/C16H27N5O3/c1-11-18-14(20-19-11)2-3-15(23)21-7-4-16(5-8-21)12(22)10-13(16)24-9-6-17/h12-13,22H,2-10,17H2,1H3,(H,18,19,20)/t12-,13+/m1/s1
• InChIKey: GODDLUONPRZMNQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.959593
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.5668454
• LogD (pH = 7.4): -3.4409192
• Log P: -2.2207417
• Molar Refractivity: 90.1464 cm^3
• Polarizability: 34.606953 Å^3
• Polar Surface Area: 117.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.46
• LOG S: -1.72
• Polar Surface Area: 117.36 Å^2
• Rotatable Bonds: 6