2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 725008
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: N1(C(C(=O)NCCCNc2cnccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCNc1cccnc1)CCNCC2
• InChI: InChI=1S/C18H29N5O/c1-23-14-18(5-10-19-11-6-18)12-16(23)17(24)22-9-3-8-21-15-4-2-7-20-13-15/h2,4,7,13,16,19,21H,3,5-6,8-12,14H2,1H3,(H,22,24)
• InChIKey: RVQPKPIWARRZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(pyridin-3-ylamino)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-[3-(3-pyridinylamino)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -4.3162627
• Log P: -0.5775443
• Molar Refractivity: 97.1691 cm^3
• Polarizability: 37.31421 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.590442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.8643794

供应商提供(Chembridge)

• Log P: -1.23
• LOG S: -1.88
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3