N-[3-(pyridin-4-yl)propyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 571221
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1cccs1)NCCCc1ccncc1
• InChI: InChI=1S/C23H27N3O2S/c27-21(6-5-19-4-2-16-29-19)26-14-9-23(10-15-26)17-20(23)22(28)25-11-1-3-18-7-12-24-13-8-18/h2,4-8,12-13,16,20H,1,3,9-11,14-15,17H2,(H,25,28)/b6-5+
• InChIKey: LAZZFUKLQNNVID-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-4-yl)propyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-4-yl)propyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[3-(4-pyridinyl)propyl]-6-[(2E)-3-(2-thienyl)-2-propenoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.458818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4258907
• LogD (pH = 7.4): 2.5408487
• Log P: 2.542592
• Molar Refractivity: 115.6994 cm^3
• Polarizability: 44.24996 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -5.78
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7