(1R,3S)-3-(2-aminoethoxy)-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 627948
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C)O
• InChI: InChI=1S/C19H26N4O4/c1-12-2-3-15(27-12)13-10-14(22-21-13)18(25)23-7-4-19(5-8-23)16(24)11-17(19)26-9-6-20/h2-3,10,16-17,24H,4-9,11,20H2,1H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: DDOWIKWIGPQVRF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.600101
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.457013
• LogD (pH = 7.4): -2.4484484
• Log P: -1.470436
• Molar Refractivity: 100.4524 cm^3
• Polarizability: 39.386955 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.79
• LOG S: -2.56
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 5