(1R,3S)-3-(2-aminoethoxy)-7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 521404
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1n[nH]c2c1CCC2)O
• InChI: InChI=1S/C17H26N4O3/c18-6-9-24-14-10-13(22)17(14)4-7-21(8-5-17)16(23)15-11-2-1-3-12(11)19-20-15/h13-14,22H,1-10,18H2,(H,19,20)/t13-,14+/m1/s1
• InChIKey: BFAYVXYGDQORRS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874389
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5200102
• LogD (pH = 7.4): -2.543997
• Log P: -0.5369466
• Molar Refractivity: 90.8108 cm^3
• Polarizability: 34.46521 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.34
• LOG S: -1.8
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 4