N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 488105
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N5O/c1-24-16-5-3-2-4-14(16)23-17(24)6-9-21-18(25)15-12-19(13-22-15)7-10-20-11-8-19/h2-5,15,20,22H,6-13H2,1H3,(H,21,25)
• InChIKey: JBKFBJJWVJCRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.651931
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.1488085
• LogD (pH = 7.4): -4.6868577
• Log P: 0.46720803
• Molar Refractivity: 97.3293 cm^3
• Polarizability: 39.476967 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -2.3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4