N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 497152
• Molecular Formular: C18H22ClN3OS
• Molecular Mass: 363.90478
• Monoisotopic Mass: 363.11721102
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H22ClN3OS/c19-13-1-2-16-14(7-13)12(10-24-16)9-21-17(23)15-8-18(11-22-15)3-5-20-6-4-18/h1-2,7,10,15,20,22H,3-6,8-9,11H2,(H,21,23)
• InChIKey: JUIGVZKAMBRDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(5-chloro-1-benzothien-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733884
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.313575
• LogD (pH = 7.4): -3.0236263
• Log P: 2.1271641
• Molar Refractivity: 97.6406 cm^3
• Polarizability: 39.569923 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.23
• LOG S: -4.61
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3