(1R,3S)-3-(2-aminoethoxy)-7-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 736434
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)nc2n1cccn2)O
• InChI: InChI=1S/C18H25N5O3/c1-12-15(23-7-2-6-20-17(23)21-12)16(25)22-8-3-18(4-9-22)13(24)11-14(18)26-10-5-19/h2,6-7,13-14,24H,3-5,8-11,19H2,1H3/t13-,14+/m1/s1
• InChIKey: WEQWAGVEVKVVJK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.096475
• LogD (pH = 7.4): -4.1203914
• Log P: -2.1133397
• Molar Refractivity: 97.7833 cm^3
• Polarizability: 36.86057 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.03
• LOG S: -2.25
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 4