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

• ChemBase ID: 392700
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)c1cc3c(nc1)CCC3)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc2c(c1)CCC2)O
• InChI: InChI=1S/C19H27N3O3/c20-6-9-25-17-11-16(23)19(17)4-7-22(8-5-19)18(24)14-10-13-2-1-3-15(13)21-12-14/h10,12,16-17,23H,1-9,11,20H2/t16-,17+/m1/s1
• InChIKey: KSCSRHYCDYMZKC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.360226
• LogD (pH = 7.4): -2.342443
• Log P: -0.33483103
• Molar Refractivity: 94.8832 cm^3
• Polarizability: 36.719265 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -2.68
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4