N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 677054
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC21CCNCC2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H23N3OS/c23-18(17-10-19(17)4-7-20-8-5-19)22(13-16-3-9-24-14-16)12-15-2-1-6-21-11-15/h1-3,6,9,11,14,17,20H,4-5,7-8,10,12-13H2
• InChIKey: OPMISWIOZOEWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6366634
• LogD (pH = 7.4): -0.8794956
• Log P: 1.6556978
• Molar Refractivity: 96.0865 cm^3
• Polarizability: 37.358753 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -1.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5