(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 465696
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc2c(c1)nsn2)O
• InChI: InChI=1S/C17H24N4O2S/c18-5-8-23-16-10-15(22)17(16)3-6-21(7-4-17)11-12-1-2-13-14(9-12)20-24-19-13/h1-2,9,15-16,22H,3-8,10-11,18H2/t15-,16+/m1/s1
• InChIKey: WDEASYFUKWIYHH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.608338
• LogD (pH = 7.4): -1.8752543
• Log P: 0.7882733
• Molar Refractivity: 94.736 cm^3
• Polarizability: 37.952732 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -1.18
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5